Pipe Phase Manual

SIMSCI
Component and Thermodynamic

Data Input Manual
NETOPT 1.0 Edition
SIMSCI COMPONENT The software described in this guide is furnished under a license
AND THERMODYNAMIC agreement and may be used only in accordance with the terms of
that agreement.
DATA INPUT MANUAL
Information in this document is subject to change without notice.
Simulation Sciences Inc. assumes no liability for any damage to
any hardware or software component or any loss of data that
may occur as a result of the use of the information contained in
this manual.
Copyright Notice Copyright © 1997 Simulation Sciences Inc. All Rights Reserved.
No part of this publication may be copied and/or distributed with-
out the express written permission of Simulation Sciences Inc.,
601 Valencia Avenue, Suite 100, Brea, CA 92823, USA.
Trademarks NETOPT is a trademark of Simulation Sciences Inc.

SIMSCI is a service mark of Simulation Sciences Inc.
PRO/II is a registered mark of Simulation Sciences Inc.
Printed in the United States of America.

Table of Contents
Chapter 1, Component Data Input Reference
1.1 Component Data . . . . . . . . . . . . . . . . . . . . . . . . . 1
1.2 Component Definition . . . . . . . . . . . . . . . . . . . . . 9
1.3 Common Components . . . . . . . . . . . . . . . . . . . . . 15
1.4 Pure Component Library . . . . . . . . . . . . . . . . . . . 17
1.5 Pure Component Library . . . . . . . . . . . . . . . . . . . 51
1.6 Petroleum Component Properties . . . . . . . . . . . . . . 85
1.7 Solid Component Properties . . . . . . . . . . . . . . . . . 93
1.8 Component Properties . . . . . . . . . . . . . . . . . . . . . 97
1.9 UNIFAC Structural Groups . . . . . . . . . . . . . . . . . 119
Chapter 2, Thermodynamic Data Input Reference
2.1 Thermodynamic Data . . . . . . . . . . . . . . . . . . . . 133
2.2 Application Guidelines . . . . . . . . . . . . . . . . . . . 165
2.3 Generalized Correlations . . . . . . . . . . . . . . . . . . 181
2.4 Equations of State . . . . . . . . . . . . . . . . . . . . . . 215
2.5 Liquid Activity Methods . . . . . . . . . . . . . . . . . . 255
2.6 Special Packages . . . . . . . . . . . . . . . . . . . . . . 327
2.7 Solid Solubility Methods . . . . . . . . . . . . . . . . . . 357
2.8 Transport and Special Properties . . . . . . . . . . . . . . 363
2.9 Method-specific Pure Component Data . . . . . . . . . . 383
Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 389
SIMSCI Component and Thermodynamic Data Input Manual Table of Contents

February 1997 i
This page intentionally left blank.
Table of Contents SIMSCI Component and Thermodynamic Data Input Manual

ii February 1997
1.1 Component Data
General Information
The Component Data Category is required for PRO/II. This category is
required for the simulation of compositional fluids with this program. However,
for these two programs, the Component Data Category must not be included
when simulating non-compositional fluids.
The Component Data Category defines the pure and pseudocomponents in
the problem and, if necessary, defines or modifies component properties. All
components encountered in a problem, except for assay stream components,
must be defined in this Category. Streams defined by distillation assay curves
in the Stream Data Category are broken into pseudocomponents based on the
rules defined in the Component Data Category.
Using keyword input, PRO/II accepts an unlimited number of components. This
program accepts up to 50 components, unless components are being defined
using assay data, in which case they accept 49 components.
Table 1.1-1: COMPONENT DATA Category of Input

Statement Keywords For details see
Category Heading Statement, Required
COMPONENT None
DATA
Component Definition, Conditional
LIBID i, library name, library number, alias/..., Chapter 1.2
{BANK=PROCESS, SIMSCI, DIPPR, bankid...}
{FILL=SIMSCI}
NONLIBRARY i, name/...
{FILL=SIMSCI}
PETROLEUM i, name, MW, std liquid density, NBP/ ...

(densunit, tunit)
PHASE DEFAULT= VL or LS or S or VLS,

{VL= i, j,..., LS= i, j,...,
S= i, j,..., VLS= i, j,...}
{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

= requires values or entries values or entries given for keywords are defaults in Petrolume units
SIMSCI Component and Thermodynamic Data Input Manual

February 1997 Component Data 1
Petroleum Component Characterizations, Optional
ASSAY FIT= SPLINE or QUADRATIC or PDF Chapter 1.6
(NONE, IP, EP, BOTH)
CHARACTERIZE= CAVETT or LK or SIMSCI,
MW= SIMSCI or EXTAPI or CAVETT,
CONVERSION= API87 or API63, or EDOK
GRAVITY= WATSONK or PRE301,
{TBPIP= 1, TBPEP= 98}, {NBP=LV or MID}
CUTPOINTS
TBPCUTS= to, t1, ncuts {/t2, ncuts/...},{CUTSET=SIMSCI},
{BLEND=name}, {DEFAULT}
Component Definition for Synfuel Components, Optional
SYNCOMP COMP#, {NAME, MW, DENS}, NBP, {TYPE, Chapter 1.6
ZNUM, CNUM}
SYNLIQ COMP#, NAME, MW, DENS, NBP, P, O, N, A Chapter 1.6
(W or V or M)
Solid Attributes, Optional
ATTR COMP= i, {PSD= s0, s1,...,} Chapter 1.7
GENERAL=10, {GNAME=text1,text2,...}


2 Component Data February 1997
Component Properties, Optional
Component invariant properties and constants
MW i, value/... Chapter 1.8
SPGR i, value/...
API i, value/...
NBP(unit) i, value/...
ACENTRIC i, value/...
VC i, value/...
(unit, M or WT) i, value/...
TC(unit) i, value/...
PC(unit) i, value/...
ZC i, value/...
RACKETT i, value/...
CNUM i, value/...
ZNUM i, value/...
DIPOLE(unit) i, value/...
RADIUS(unit) i, value/...
SOLUPARA i, value/...
MOLVOL(unit) i, value/...
STDDENSITY i, value/...
(unit) i, value/...
HCOMBUST i, value/...
HVAPORIZE i, value/...
HFUSION i, value/...
NMP(unit) i, value/...
PTP(unit) i, value/...
TTP(unit) i, value/...
GHV i, value/...
LHV i, value/...
SVTB i, value/...
SLTB i, value/...
SLTM i, value/...
HVTB i, value/...
HLTB i, value/...
HLTM i, value/...
PARACHOR i, value/...
PENELOUX i, value/...
(volunit)


Component invariant special properties
property {GAMMA=value, REFINDEX=value, Table 1.8-3
(qualifier) REFVALUE(unit)=value,}
DATA(unit) i,datvalue/... ,
INDEX i,indvalue/ ...
User-defined special refinery properties
SPROP(i) {GAMMA=1.0, REFINDEX=value, REFVALUE=value, Chapter 1.8
NAME=text},
DATA i,datvalue/... ,
Multi-property entries
FORMATION i, enthalpy, Gibbs/... Chapter 1.8
(V or L or S,
unit, M or WT)
VANDERWAALS i, area, volume/...


Component temperature-dependent properties
Property CORRELATION= icorr, Chapter 1.8
(phase, tunit, LN or LOG or EXPFAC=ipos,
propunit, M or WT) DATA= i, tmax, tmin, C1, ..., C8 /...
or
TABULAR= t1, t2, ....,/i, p1, p2, ..., /...
VP(L or S, same as above
propunit, tunit),
ENTHALPY(I or same as above

L or S, propunit,
tunit, M or WT),
CP(propunit, same as above

tunit, M or WT)
LATENT same as above

(propunit, tunit,
M or WT),
DENSITY(L or same as above

S, propunit,
tunit, M or WT),
VISCOSITY(V same as above

or L, propunit,
tunit),
CONDUCTIVITY same as above

(V or L,
propunit, tunit),
SURFACE(L, same as above

propunit, tunit)
Component temperature-dependent special properties
KVIS {GAMMA=value, REFINDEX=value, Chapter 1.8
(M or WT or LV) REFVALUE(kvisunit)=value,}
DATA t1, t2, /i, p1, p2, /... ,

(tunit, kvisunit)
INDEX(tunit) t1, t2, /i, p1, p2, /...
Component Structural Data for UNIFAC, optional
STRUCTURE i, igroup(n)/... Chapter 1.9
GROUP igroup, Qj, Rj
Note: The SPROP qualfier i is any integer from 1 to 9999. Up to 60 SPROP statements may be given
in any one problem.
If data or index values are not supplied, the kinematic viscosity is computed using the
Twu method.


Component Library
Chapter 1.2 documents how the user identifies to the program the compo-
nents present in the simulation. The program comes with an extensive pure
component data base of over 1,750 components, tabulated in Chapters 1.3-
1.5. All components capable of vapor-liquid phase behavior have sufficient in-
formation to be used with generalized K-value predictors and density
calculations. Most components have built in transport property correlations. A
majority of simulations with pure components use this library exclusively and
require no additional pure component data.
Non-library Components
Components not found in the component library may be entered as NONLI-
BRARY components (Chapter 1.2). The format for entering user components
is straightorward, however users who do this regularly or need help in
estimating unknown required properties should use SimSci’s DATAPREP pro-
gram. DATAPREP assists the user in determining all necessary component
properties and develops a keyword file segment in program ready form. See
your SimSci representative for information regarding the DATAPREP program.
Petroleum Components
The program handles petroleum components using industry standard charac-
terization techniques. The simulator estimates all required component data
given two out of three of molecular weight, boiling point, or gravity. Refer to
Chapter 1.2 for instructions on how to enter basic PETROLEUM data, Chapter
1.6 for how to change the default characterization procedures, and Chapter 5
for entering stream assay data.
Solid Components
The program handles solids with particle size distributions and user-defined
attributes. See Chapter 1.7 for information on property data requirements for
solid components and associated input format. Chapter 1.7 is also used to de-
fine particle size intervals and GENERAL attributes.
Component Properties
The user may define or override component properties for all components in
the simulation. This includes components in the component library, user-
defined components, petroleum pseudocomponents and solid forming compo-
nents. The properties include constants (such as molecular weight or critical
properties), as well as temperature dependent properties (such as enthalpies
in various phase states). Where appropriate, properties may be given on a
mole or weight basis. Refer to Chapter 1.8 for entering component property
values.
UNIFAC Data
Chapter 1.9 discusses the methods for assigning UNIFAC structural groups
and van der Waals parameters for pure components. As discussed starting in
Chapter 2.5.3, UNIFAC provides a means of estimating liquid activity coeffi-
cients when actual VLE or LLE data are unavailable.

Keyword Description
Category Heading Statement
(required for PRO/II, optional for this program )
COMPONENT DATA
The COMPONENT DATA statement has no entries and is required for all
PRO/II simulations. This category is required for the simulation of composi-
tional fluids. However, for this program, the Component Data Category must
not be included when simulating non-
compositional fluids.
Remaining COMPONENT Data Category Statements

The remaining Component Data Category statements are discussed in sub-
sequent sections:
• Component Definition (conditional - Chapter 2)
• Petroleum Component Characterizations (optional - Chapter 6)
• Solid Attributes (optional - Chapter 7)
• Component Properties (optional - Chapter 8)
• Component Structural Data for UNIFAC (optional - Chapter 9)



1.2 Component Definition
At least one component definition statement is required unless a petroleum
assay stream is defined. Each component in the simulation has its own unique
component number. Although it is not necessary to supply the components in
any particular order, all of the component numbers must be sequential begin-
ning with 1 through N where N is the number of components in the simulation.
An unlimited number of components may be entered.
For the vast majority of simulations, components are either selected from the
SimSci pure component database, or are defined as petroleum components.
There are about 1,750 components in the database with comprehensive pure
component properties. Selection of one of these components with the LIBID
statement automatically recalls all of the data required to run that simulation.
See Chapters 1.4 and 1.5 for a complete listing of available pure components.
Pure components not available in the library may be entered with the NONLI-
BRARY statement. It is the user’s responsibility to enter all data required for
each NONLIBRARY component. See Chapter 1.8 for information on required
data for each thermodynamic generator.
Petroleum components may be defined on the PETROLEUM statement, or de-
rived automatically from stream assay distillations. See Chapter 1.6 and
Chapter 5 for stream assay input requirements.
Input Component Definition (conditional)

Description
Any or all of these statements are allowed singly or together.
LIBID i, library name, library number, alias/...,
{BANK=PROCESS, SIMSCI, DIPPR, bankid...}
{FILL=SIMSCI}
Note: The BANK keyword, if present, must be given after all components have
been listed.
Note: The FILL keyword may be supplied on either the LIBID or NONLIB state-
ments. When used in either location, it will activate the property prediction
methods for all library and nonlibrary components.

February 1997 Component Definition 9
The LIBID statement selects pure component from the component library.
LIBID Components are selected from the component library.
i Simulation component number. If the simulation
has N components, i must take on the values of
1 through N. Each component number is used
exactly once. When petroleum assay streams
are defined in the Stream Data Category, com-
ponent numbers are generated automatically.
library See Chapters 1.3-1.5 for library names associ-
name ated with each component. Note that each li-
brary component has several acceptable library
names. For a complete listing of acceptable li-
brary names see Chapter 1.4.
library Used primarily for internal data base indexing
number and usually not input by the user.
alias The alias is an alphanumeric string with a maxi-
mum of 16 characters that is used in output re-
ports, in lieu of the library name.
Example: Select water, methane, ethane, and propane from the pure
component library.
LIBID 1,H2O/2,C1/3,C2/4,C3
BANK Selects order of component databanks in which pure compo-
nents are searched. Allowable entries are given in Table 1.2-1.
Table 1.2-1
Available Pure Component Banks Given In Default Order
BANK= Description
PROCESS The PROCESS pure component library. Provided for

upward compatibility with PROCESS and versions of
PRO/II prior to 3.01.
SIMSCI The SimSci pure component library.

DIPPR The AIChE DIPPR databank, available as an optional
add-on.
bankid A user maintained databank. The user library is created

and maintained with the DATAPREP program. See the
DATAPREP User’s Guide for further information.
Note: The PROCESS bank has only VL components and no VLS components.
Therefore, for components which may exist in the S phase in a unit operation
(e.g., melter/freezer), it may be necessary for the user to select the SIMSCI bank
as the first bank to search for pure component data.

10 Component Definition February 1997
Example: Search for pure component data preferentially in the USER data-
bank and if not found there, in the SIMSCI databank.
LIBID 1, C3/2, IC4/3, MEOH, BANK=USER, SIMSCI
FILL This keyword specifies that SIMSCI property prediction

methods be used for components missing library data, or
for components not provided by the user.
NONLIBRARY i,name/...
{FILL=SIMSCI}
Non-library components are fully defined in the keyword input file. All neces-
sary component properties must be supplied by the user.
i Defined above under LIBID.
name An alphanumeric string with a maximum of 16
characters which are used in output reports.
Note: If the FILL keyword is supplied on the NONLIB statement, each nonli-
brary component must be accompanied by a STRUCTURE statement identify-
ing the structural groups in that component.
Example: Benzene is specified as a nonlibrary component and the pure compo-
nent properties are estimated using SIMSCI estimation methods.
TITLE PROB=PROPSTRU
COMPONENT DATA
NONLIBID 1,BENZENE, FILL=SIMSCI
STRUCTURE 1,1200(6)
GROUP 1200,0.40,0.5313
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
...

PETROLEUM i, name, MW, std liquid density, NBP/ ...
(densunit, tunit)
Components are defined in terms of petroleum fractions. Component proper-
ties are calculated on the characterization methods.
i Defined above under LIBID.
name The name used in the output report for this com-
ponent. A maximum of 16 alphanumeric charac-
ters may provided. If the name is not given, the
program will assign a name based on the nor-
mal boiling point.
Any two of the following three are required. The remaining value is calculated
according to the MW entry on the ASSAY statement.
MW Molecular weight.
std The standard liquid density measured at 60 F in
liquid units defined by the densunit qualifier on the
density PETRO statement. If no qualifier is provided for
PETRO, the standard liquid density units are
given by the XDENSITY entry on the
DIMENSIONS statement. The defaults are API
for ENGLISH units and KG/M3 for both SI and
METRIC units.
NBP The normal boiling point at one atmosphere in
problem temperature units.
Example: Petroleum pseudocomponents NBP200 and NBP250 are added to
the simulation component list. They have the following properties:
Comp. NBP
Number Name MW API F
21 NBP200 ---- 48.2 200
22 NBP250 135 ----- 250
PETRO 21,NBP200, ,48.2,200/&

22,NBP250,135, ,250

Allowable Phases (optional)
PHASE DEFAULT= VL or LS or S or VLS,
{VL= i, j,..., LS= i, j,...,
S= i, j,..., VLS= i, j,...}
The program can assign allowable phases for each component. This assign-
ment is meaningful only for simulations containing solids.
DEFAULT All non-library components not identified on the PHASE
statement will be considered in the phases denoted by
this entry. The default value is VL, meaning the compo-
nents may exist in the vapor and liquid phases, but not
the solid phase. Other options defined below include LS,
VLS, and S. Library components have predefined phase
defaults which may be overriden here.
VL A component or range of components listed in this entry
exhibit vapor-liquid phase equilibria. They may exist in the
vapor or liquid phases, or both.
LS Defines a component or range of components that exhibit
liquid-solid phase equilibria. Components can exist in the
liquid or solid phase, or both. Examples of this class of
components are polymers and salts.
VLS Defines a component or range of components that ex-
hibit vapor-liquid-solid phase equilibria. Components can
exist in any combination of phases. Examples of this
class of components are CO2 and naphthalene.
S Defines a component or range of components that exist
only in the solid phase. Examples of this class of compo-
nents are zeolyte catalyst and coal.
It is recommended that the most general phase designator be used consistent
with available data. See Chapter 1.8, Component Properties, for required pure
component properties for VL designated components. See Chapter 1.7, Solid
Component Properties, for required pure component properties for LS, VLS
and S components.
Example: Components 3 through 5 exist only in the solid phase throughout
the simulation. Component 6 can exist in the liquid and solid phases, and com-
ponent 7 can exist in all phases. All other components can exist only in vapor
and liquid phase.
PHASE DEFAULT=VL, S=3,5, LS=6, VLS=7


1.3 Common Components
Pure Component Library - Most Common Components
Library Library
Component Name Formula Name Component Name Formula Name
ACETIC ACID C2H4O2 ACETIC ETHYLENE C2H4 ETLN
ACETONE C3H6O ACETONE ETHYLENE GLYCOL C2H6O2 EG
ACETYLENE C2H2 C2H2 ETHYLENE OXIDE C2H4O EO
AIR MIXTURE AIR N-HEPTANE C7H16 NC7
2-AMINOETHOXYETHANOL C4H11NO2 DGA N-HEXADECANE C16H34 NC16
AMMONIA NH3 NH3 N-HEXANE C6H14 NC6

BENZENE C6H6 BENZENE HYDROGEN H2 H2
BIPHENYL C12H10 BIPHENYL HYDROGEN CHLORIDE HCL HCL
1,2-BUTADIENE C4H6 12BD HYDROGEN FLUORIDE HF HF
1,3-BUTADIENE C4H6 13BD HYDROGEN SULFIDE H2S H2S
N-BUTANE C4H10 NC4 ISOBUTANE C4H10 IC4

BUTYL ACETATE C6H12O2 BACT ISOBUTENE C4H8 IBTE
BUTYL ALCOHOL C4H10O BUTANOL ISOPENTANE C5H12 IC5
sec-BUTANOL C4H10O SBUOH ISOPROPYL ALCOHOL C3H7OH IPA
1-BUTENE C4H8 1BUTENE METHANE CH4 C1
2-BUTENE (CIS) C4H8 BTC2 METHYL ALCOHOL CH3OH MEOH

2-BUTENE (TRANS) C4H8 BTT2 METHYL tert-BUTYL ETHER C5H12O MTBE
tert-BUTYL ETHYL ETHER C6H14O ETBE METHYL CYCLOHEXANE C7H14 MCH
CARBON DIOXIDE CO2 CO2 METHYL ISOBUTYL KETONE C6H12O MIBK
CARBON DISULFIDE CS2 CS2 2-METHYL-1,3-BUTADIENE C5H8 IPRN
CARBON MONOXIDE CO CO 3-METHYL-1,2-BUTADIENE C5H8 M12B

CARBONYL SULFIDE COS COS METHYL DIETHANOLAMINE C5H13NO2 MDEA
CHLORINE CL2 CL2 METHYL MERCAPTAN CH4S CH4S
CUMENE C9H12 CUMENE METHYL tert-PENTYL ETHER C6H14O TAME
CYCLOHEXANE C6H12 CH 2-METHYLPENTANE C6H14 2MP
CYCLOPENTANE C5H10 CP 3-METHYLPENTANE C6H14 3MP

N-DECANE C10H22 NC10 2-METHYL-2-PROPANOL C4H10O TBUTANOL
DICHLORODIFLUOROMETHANE CCl2F2 R12 MONOETHANOLAMINE C2H7NO MEA
DIETHANOLAMINE C4H11NO2 DEA NAPHTHALENE C10H8 NPHT
DIETHYL ETHER C4H10O DEE NEOPENTANE C5H12 22PR
DEITHYLENE GLYCOL C4H10O3 DEG NITROBENZENE C6H5NO2 NITBNZ

DIGLYCOL AMINE C4H11NO2 DGA NITROGEN N2 N2
DIMETHYL ETHER C2H6O DME N-NONANE C9H20 NC9
2,2-DIMETHYLBUTANE C6H14 22MB N-OCTANE C8H18 NC8
2,3-DIMETHYLBUTANE C6H14 23MB OXYGEN O2 O2
N-DODECANE C12H26 NC12 N-PENTANE C5H12 NC5

N-EICOSANE C20H42 NC20 PENTYL ALCOHOL C5H11O5 PENTANOL
ETHANE C2H6 C2 PHENOL C6H5OH PHENOL
ETHYL ALCOHOL C2H5OH ETOH PROPANE C3H8 C3
ETHYLBENZENE C8H10 EBZN PROPYL ALCOHOL C3H7OH PROH

February 1997 Library-Common Components 15
Library
Component Name Formula Name
PROPYLENE C3H6 PRLN
STYRENE C8H8 STYRENE
SULFUR DIOXIDE SO2 SO2
SULFURIC ACID H2SO4 SULFURIC
TOLUENE C7H8 TOLUENE
TRIETHYLENE GLYCOL C6H1403 TEG

VINYL CHLORIDE C2H3CL VCM
WATER H2O H2O
XYLENE (META) C8H10 MXYLENE
XYLENE (ORTHO) C8H10 OXYLENE
XYLENE (PARA) C8H10 PXYLENE

16 Library-Common Components February 1997
1.4 Pure Component Library
Master List - Alpha Sort
Component Name Formula Library Name
ABIETIC ACID C20H30O2 ABIETIC

ACENAPHTHALENE C12H8 ACENAPHT
ACENAPHTHENE C12H10 ACENAP
ACETAL C6H14O2 DEOE ACETAL 11DEXETN
ACETALDEHYDE C2H4O ACH ACTALD ACETALD
ACETALDOL C4H8O2 ACETALDL

ACETAMIDE C2H5NO ACTAMIDE
ACETAMINOPHEN C8H9NO2 TYLENOL
ACETANILIDE C8H9NO ACTANLD
ACETIC ACID C2H4O2 HAC ACETIC ACETACID HOAC
ACETIC ANHYDRIDE C4H6O3 AC2O ACETANHD

ACETOACETANILIDE C10H11NO2 ACEACEAN
2-ACETOACETOXY ETHYL METHACRYLATE C10H14O5 2ACACEEM
ACETOL C3H6O2 ACETOL
ACETONE C3H6O DMK ACETONE
ACETONE CYANOHYDRIN C4H7NO ACCN ACTONCN

ACETONITRILE C2H3N ACEN ACETNTRL CH3CN
ACETOPHENONE C8H8O ACPH ACTPHNON
ACETOVANILLONE C9H10O3 APOCYNIN
ACETYL CHLORIDE C2H3ClO ACCL C2H3CLO ACTLCHLR
ACETYLACETONE C5H8O2 ADMK ACTACTON

ACETYLENE C2H2 ACTL ACETYLN ETHYNE C2H2
ACETYLSALICYLIC ACID C9H8O4 ASPIRIN
ACRIDINE C13H9N ACRIDINE
ACROLEIN C3H4O ACRH ACROLN ACROLEIN
ACROLEIN CYANOHYDRIN C4H5NO CRCN ACRLCN ACROLNCN

ACRYLAMIDE C3H5NO ACRYAMDI 2PROAMD
ACRYLIC ACID C3H4O2 HACR ACRYLIC ACRLACID ACRA
ACRYLONITRILE C3H3N ACRN ACRYNTRL
ADAMANTANE C10H16 ADAMANTA
ADIPIC ACID C6H10O4 HADI ADIPIC

ADIPONITRILE C6H8N2 ADIPNTRL
AIR MIXTURE AIR
ALLYL ACETATE C5H8O2 AACETAT
ALLYL ALCOHOL C3H6O AA ALLYLALC
ALLYL METHACRYLATE C7H10O2 ALYMACRY

ALLYLAMINE C3H7N ALLAMINE
ALPHANOL MIXTURE ALPH ALPHANOL
ALUMINUM Al AL ALUMINM
ALUMINUM CHLORIDE AlCl3 ALCL3
ALUMINUM HYDROXIDE AlH3O3 ALHYDRO

ALUMINUM OXIDE Al2O3 ALOXIDE
ALUMINUM PHOSPHATE (ORTHO) AlO4P ALPO4
ALUMINUM SULFATE Al2O12S3 ALSULFAT
ALUMINUM TRIBROMIDE AlBr3 ALBR3

February 1997 Library-Alpha Sort 17
p-AMINOAZOBENZENE C12H11N3 PABZ
AMINOACETONITRILE C2H4N2 CYMEAM
1,4-AMINO-1-BUTANOL C4H12N2O AEEA AEEAM AEETHNLA
AMINOCAPRONITRILE C6H12N2 AMCPNTRL
p-AMINODIPHENYL C12H11N PAMDP
p-AMINODIPHENYLAMINE C12H12N2 PAMDPHEN

12-AMINODODECANOIC ACID C12H25NO2 ADAC 12AMDDAC 12AM12AC
2-AMINOETHOXYETHANOL C4H11NO2 DGA DIGLYCAM DDGA DGAH
1-AMINOHEPTANE C7H17N HPAMINE
6-AMINOHEXANOL C6H15NO 6AMHEXOL
1-AMINO-2-PROPANOL C3H9NO IPAA 1AM2PRP

3-AMINO-1-PROPANOL C3H9NO PRAA NPRAAM 3AM1PRP
AMMONIA H3N NH3 AMMONIA
AMMONIUM ACETATE C2H7NO2 AMACET
AMMONIUM BISULFATE H5NO4S NH5SO4
AMMONIUM BISULFITE H5NO3S NH5SO3

AMMONIUM CHLORIDE ClH4N NH4CL
AMMONIUM HYDROXIDE H5NO NH5O
AMMONIUM NITRATE H4N2O3 NH4N2O3
AMMONIUM OXALATE C2H8N2O4 AMOXALT
AMMONIUM PERCHLORATE ClH4NO4 NH4CLO4

AMMONIUM PHOSPHATE H6NO4P NH6PO4
AMMONIUM SULFATE H8N2O4S AMSULFAT
AMMONIUM SULFITE H8N2O3S AMSULFIT
p-tert-AMYLPHENOL C11H16O PTAMPHN
ANETHOLE C10H12O ANETHOLE

ANILINE C6H7N ANLN ANILIN ANILINE
o-ANISIDINE C7H9NO OMANILIN
ANISOLE C7H8O MPHE ANISOLE MPHETHER
ANTHRACENE C14H10 ANTH ANTHRCEN
ANTHRAQUINONE C14H8O2 ANTQUIN

ANTIMONY TRICHLORIDE Cl3Sb ANTRICL
ARGON Ar AR ARGON A
ARSENIC As ARSENIC
ARSENIC TRIOXIDE As2O3 ASTO
ARSINE AsH3 ARSINE

ASCORBIC ACID C6H8O6 ASCORBIC
AZELAIC ACID C9H16O4 AZELAIC ANCHOIC C7DIACID
AZOBENZENE C12H10N2 AZOBNZ
BARIUM CARBONATE CBaO3 BACO3
BEHENIC ACID C22H44O2 BEHENIC C22ACID

BENZALDEHYDE C7H6O BZAL BNZALD
BENZENE C6H6 BNZN BENZENE BENZOL C6H6
1,2-BENZENEDIOL C6H6O2 12BZDIOL
BENZENESULFONIC ACID C6H6O3S BZSULFON

1,2,3-BENZENETRIOL C6H6O3 123BZTOL HOPGAL
BENZIDINE C12H12N2 BENZIDIN
BENZOIC ACID C7H6O2 BNZACID BENZOIC HBNZ HOBZBA
BENZONITRILE C7H5N BNZNITRL
BENZOPHENONE C13H10O BNZPHENO

BENZOTHIOPHENE C8H6S BZTHIOPH
BENZOTRICHLORIDE C7H5Cl3 BZTRICL
BENZOTRIFLUORIDE C7H5F3 BZTRIF
BENZOYL CHLORIDE C7H5ClO BNZOYLCL

18 Library-Alpha Sort February 1997
BENZOYL PEROXIDE C14H10O4 BZPOX
BENZYL ACETATE C9H10O2 BZLACTAT
BENZYL ALCOHOL C7H8O BNZA BNZLALC
BENZYL BENZOATE C14H12O2 BNZBZOAT
BENZYL CHLORIDE C7H7Cl BNZLCL
BENZYL DICHLORIDE C7H6Cl2 BZDCL

BENZYL ETHYL ETHER C9H12O BZLEETHR
BENZYL FORMATE C8H8O2 BNZYFORM
BENZYL MERCAPTAN C7H8S BENZYLTH
BENZYLAMINE C7H9N BZAM BZAMIN BNZLAMIN
BERYLLIUM Be BERYL
BICYCLOHEXYL C12H22 BICHXL BICYHXL
BIPHENYL C12H10 BIPH BIPHENYL
BISMUTH Bi BISMUTH
BIS(CHLOROMETHYL)ETHER C2H4Cl2O BISCLETR
BIS(CYANOETHYL)ETHER C6H8N2O BCYEET

BISPHENOL A C15H16O2 BSPHNOLA
BORAX B4H20Na2O17 BORAX
BORIC ACID BH3O3 BORICACD
BORON TRICHLORIDE BCl3 BCL3 BORNTRCL
BORON TRIFLUORIDE BF3 BF3

BROMINE Br2 BR2 BROMINE
BROMOBENZENE C6H5Br BRBZ C6H5BR BRBENZEN
1-BROMOBUTANE C4H9Br 1BRBUTAN
BROMOCHLORODIFLUOROMETHANE CBrClF2 R12B1 BCF2M HAL1211 BRCLF2C1

BROMOCHLOROMETHANE CH2BrCl BRCLM
BROMOETHANE C2H5Br ETBR C2H5BR EBROMID
1-BROMOHEPTANE C7H15Br 1BRHPT
1-BROMOHEXANE C6H13Br 1BRHXAN
1-BROMONAPHTHALENE C10H7Br 1BRNAPH

1-BROMOPROPANE C3H7Br 1BRPRPAN
1,2-BROMOTOLUENE C7H7Br OBRTOL
1,3-BROMOTOLUENE C7H7Br MBRTOL
p-BROMOTOLUENE C7H7Br PBRTOL

BROMOTRICHLOROMETHANE CBrCl3 BRTRICLM
BROMOTRIFLUOROETHYLENE C2BrF3 BRTFETE CBRF3
BROMOTRIFLUOROMETHANE CBrF3 TFBR R13B1 H1301 CF3BR
1,2-BUTADIENE C4H6 12BD 12BUTD
1,3-BUTADIENE C4H6 13BD 13BUTD BIVINYL

n-BUTANE C4H10 BUTANE BUTN NC4 NBUTANE
1,2-BUTANEDIOL C4H10O2 12BTD

n-BUTANOL C4H10O NBA BUTANOL BUTLALC BUOH
sec-BUTANOL C4H10O SBA SBUTANOL SBUTALC SBUOH
tert-BUTANOL C4H10O TBA TBUTANOL TBUTALC TBUOH
1-BUTENE C4H8 BUT1 1BUTENE
cis-2-BUTENE C4H8 BTC2 C2BUTENE

trans-2-BUTENE C4H8 BTT2 T2BUTENE
cis-2-BUTENE-1,4-DIOL C4H8O2 C2BTDIOL CC4DI
trans-2-BUTENE-1,4-DIOL C4H8O2 T2BTDIOL TC4DI
2-BUTOXYETHANOL C6H14O2 2BEA 2BUTXEA BXEA

n-BUTYL ACETATE C6H12O2 BACT BACTAT
sec-BUTYL ACETATE C6H12O2 SBACTAT
tert-BUTYL ACETATE C6H12O2 TBACTATE
n-BUTYL ACRYLATE C7H12O2 BACR BUOAC BACRLAT
n-BUTYL BENZOATE C11H14O2 BOBZ BUOBZAT BBENZOAT
n-BUTYL n-BUTYRATE C8H16O2 BUBUTRAT

n-BUTYL CHLORIDE C4H9Cl 1CLB 1CLBUTAN
sec-BUTYL CHLORIDE C4H9Cl 2CLB 2CLBUTAN
tert-BUTYL CHLORIDE C4H9Cl TBCL TERBUCL
n-BUTYL ETHYL ETHER C6H14O EBE EBETHER
p-tert-BUTYL ETHYLBENZENE C12H18 PTBUTEBZ

n-BUTYL FORMATE C5H10O2 BFORMATE
t-BUTYL HYDROPEROXIDE C4H10O2 TBUTHYPR
n-BUTYL ISOCYANATE C5H9NO BUISOCY
n-BUTYL MERCAPTAN C4H10S BU1THIOL
sec-BUTYL MERCAPTAN C4H10S 2MPR1THL

tert-BUTYL MERCAPTAN C4H10S 2MPR2THL
n-BUTYL METHACRYLATE C8H14O2 BMACRLAT
n-BUTYL NONANOATE C13H26O2 NBNONATE
n-BUTYL PROPIONATE C7H14O2 BUPRNAT
n-BUTYL STEARATE C22H44O2 BUSTRAT

n-BUTYL VALERATE C9H18O2 BUVALRAT
BUTYL VINYL ETHER C6H12O BVETHER
n-BUTYLAMINE C4H11N BAMN BUAMIN
sec-BUTYLAMINE C4H11N SBTAMINE
tert-BUTYLAMINE C4H11N TBTAMINE

n-BUTYLBENZENE C10H14 BBNZ BBENZENE
sec-BUTYLBENZENE C10H14 SBBZ SBBENZEN
tert-BUTYLBENZENE C10H14 TBBZ TBBENZEN
p-tert-BUTYLCATECHOL C10H14O2 PTBUCAT
n-BUTYLCYCLOHEXANE C10H20 BCH BCYHXAN

sec-BUTYLCYCLOHEXANE C10H20 SBCH SBCYHXAN
tert-BUTYLCYCLOHEXANE C10H20 TBCH TBCYHXAN
BUTYLCYCLOPENTANE C9H18 BCYP BCYPNTAN
tert-BUTYLFORMAMIDE C5H11NO TBUTFORM
sec-BUTYLFORMATE C5H10O2 SBFORMAT

tert-BUTYLFORMATE C5H10O2 TBFORMAT
1-n-BUTYLNAPHTHALENE C14H16 1BNP 1BNAPHTH
2-BUTYLNAPHTHALENE C14H16 2BNP 2BNAPHTH
p-tert-BUTYLPHENOL C10H14O PTBUPH
p-tert-BUTYLSTYRENE C12H16 4TBUTSTY

2-BUTYNE-1,4-DIOL C4H6O2 2BTYDIO
n-BUTYRALDEHYDE C4H8O BALD BUTRALD BUH
n-BUTYRIC ACID C4H8O2 HBTR BUTYRIC BUTRACID HOBU
BUTYRIC ANHYDRIDE C8H14O3 BANHYD
gamma-BUTYROLACTONE C4H6O2 GBLAC GBUTRLAC

n-BUTYRONITRILE C4H7N BUTR BNITRILE
CAFFEINE C8H10N4O2 CAFFEINE
CALCIUM Ca CALCIUM
CALCIUM CARBONATE CCaO3 CACO3
CALCIUM CHLORIDE CaCl2 CACL2

CALCIUM FLUORIDE CaF2 CAF2
CALCIUM HYDROXIDE CaH2O2 CAHYDROX
CALCIUM HYPOCHLORITE CaCl2O2 CAHYPCLD
CALCIUM OXIDE CaO CAO

CALCIUM SULFATE CaO4S CASO4
CAMPHENE C10H16 CAMPHENE
CAMPHOR C10H16O CAMPHOR
epsilon-CAPROLACTAM C6H11NO CPLC CAPLAC CAPLACTM
CAPROLACTONE C6H10O2 CPLT CAPLTN CAPLCTON
CAPRYLONITRILE C10H19N CPNR CAPNTR CAPNITRL

CARBON C CARBON
CARBON DIOXIDE CO2 CO2 CRBDIOXD C02
CARBON DISULFIDE CS2 CS2 CRBDSULF
CARBON MONOXIDE CO CO CRBMOXD C0
CARBON TETRACHLORIDE CCl4 CCL4 R10 F10 CARBNTET

CARBON TETRAFLUORIDE CF4 R14 F14 CF4 CARTETF
CARBONYL FLUORIDE CF2O CF2O CRBNYLFL

CARBONYL SULFIDE COS COS CRBLSULF
4-CARBOXYBENZALDEHYDE C8H6O3 TEREPAHO
CESIUM Cs CESIUM CAESIUM

CETYL METHACRYLATE C20H38O2 CETMACRY
CHLORINE Cl2 CL2 CHLORINE
CHLORINE DIOXIDE ClO2 CLO2
CHLOROACETALDEHYDE C2H3ClO CLACETAL
CHLOROACETIC ACID C2H3ClO2 CLACETIC

CHLOROACETYL CHLORIDE C2H2Cl2O CLACCL
m-CHLOROANILINE C6H6ClN 3CLANLN
o-CHLOROANILINE C6H6ClN 2CLANLN
p-CHLOROANILINE C6H6ClN 4CLANLN
o-CHLOROBENZOIC ACID C7H5ClO2 OCLBZOIC

p-CHLOROBENZOTRIFLUORIDE C7H4ClF3 PCLBTRF
m-CHLOROBENZOYL CHLORIDE C7H4Cl2O MCLBZLCL
1-CHLORO-1,3-BUTADIENE C4H5Cl CLBD 1CLBD 1CL13BD
2-cis-1-CHLOROBUTENE C4H7Cl 1BEC 1CLB2CIS
3-CHLOROBUTENE-1 C4H7Cl 3BE1 3CLBUTE1

1-CHLORO-1,1-DIFLUOROETHANE C2H3ClF2 CFFE R142B C2H3CLF2 CLDFET
2-CHLORO-1,1-DIFLUOROETHYLENE C2HClF2 2CL11DFE C2HCLF2
CHLORODIFLUOROMETHANE CHClF2 R22 F22 CLDFMTHN I22
1-CHLORO-2,4-DINITROBENZENE C6H3ClN2O4 1CL24DNB
2-CHLOROETHANOL C2H5ClO CLEA CLETOH

bis-2-CHLOROETHYL-2-CHLOROETHYL PHOSPHONATE C6H12Cl3O3P B2C2CPHN
CHLOROFORM CHCl3 CLFR CHCL3 CHLOROFM
1-CHLOROHEXANE C6H13Cl 1CLHXANE
2-CHLORO-2-METHYLBUTANE C5H11Cl 2C2M 2CL2MB
2-CHLORO-3-METHYLBUTENE-2 C5H9Cl 2C3M 2CL3MBT2

CHLOROMETHYL METHYL ETHER C2H5ClO CMME
1-CHLORONAPHTHALENE C10H7Cl 1CLNAPH
m-CHLORONITROBENZENE C6H4ClNO2 1CL3NBZ MCLNBZ
o-CHLORONITROBENZENE C6H4ClNO2 2CL1NBZ OCLNBZ

p-CHLORONITROBENZENE C6H4ClNO2 4CL1NBZ PCLNBZ
4-CHLORO-3-NITROBENZOTRIFLUORIDE C7H3ClF3NO2 4CL3NBTF
CHLOROPENTAFLUOROETHANE C2ClF5 R115 F115 CLF5 CLONFETH
1-CHLOROPENTANE C5H11Cl 1CLPNTAN

m-CHLOROPHENOL C6H5ClO 3CLPHNOL
o-CHLOROPHENOL C6H5ClO 2CLPHNOL
p-CHLOROPHENOL C6H5ClO 4CLPHNOL
CHLOROPRENE C4H5Cl 2BD 2CLBD 2CL13BD
2-CHLOROPROPENE C3H5Cl 2CPE 2CLPRPEN
3-CHLOROPROPENE C3H5Cl ACL ALLYLCL

2-CHLOROPYRIDINE C5H4ClN 2CLPYRD
CHLOROSULFONIC ACID ClHO3S HCLSO3
2-CHLORO-1,1,1,2-TETRAFLUOROETHANE C2HClF4 HFC124
3-CHLOROTOLUENE C7H7Cl MCLTOL
o-CHLOROTOLUENE C7H7Cl OCLTOL

p-CHLOROTOLUENE C7H7Cl PCLTOL
1-CHLORO-2,2,2-TRIFLUOROETHANE C2H2ClF3 CLTRFETH
CHLOROTRIFLUOROETHYLENE C2ClF3 CLTFETE C2CLF3
CHLOROTRIFLUOROMETHANE CClF3 R13 F13 CLTFMTHN CCLF3 I13
CHOLESTEROL C27H46O CHOLESRL

CHROMIUM TRIOXIDE CrO3 CRO3
CHRYSENE C18H12 CHRYSENE
CINNAMIC ACID C9H8O2 CINNAMIC
CITRACONIC ACID C5H6O4 CITRONIC
CITRIC ACID C6H8O7 CITRIC

m-CRESOL C7H8O MCAC MCRESOL MCRESAC
o-CRESOL C7H8O OCAC OCRESOL OCRESAC
p-CRESOL C7H8O PCAC PCRESOL PCRESAC
trans-CROTONALDEHYDE C4H6O CRTA CRTALD CROTALD
cis-CROTONIC ACID C4H6O2 HOCC CCROTIC

trans-CROTONIC ACID C4H6O2 HOTC TCROTIC 2BUTEIC
cis-CROTONITRILE C4H5N CCTRN
trans-CROTONITRILE C4H5N CRTN TCRONTRL
CUMENE C9H12 CUMN CUMENE IPRBNZN
CUMENE HYDROPEROXIDE C9H12O2 CHPO CUHYPROX

p-CUMYLPHENOL C15H16O PCPH PCPHENOL PCUPHNOL
CUPRIC CHLORIDE Cl2Cu CUCL2
CUPRIC SULFATE CuO4S CUSO4
CUPROUS CHLORIDE ClCu CUCL
1-CYANOBUTADIENE C5H5N CNBD 1CNBUTD

CYANOGEN C2N2 CNCN CYANOGEN
CYANOGEN CHLORIDE CClN CNCL CYANOCL
11-CYANOUNDECANOIC ACID C12H21NO2 CUDA 11CNUDAC 11CN11AC
CYANURIC CHLORIDE C3Cl3N3 CYANURCL
CYCLOBUTANE C4H8 CYBU CYCBUTAN

CYCLODECANE C10H20 CYCDECAN
CYCLOHEPTANE C7H14 CHP CYHEPTAN
CYCLOHEPTANOL C7H14O CYHPTNOL
CYCLOHEPTANONE C7H12O CYHPTNON
CYCLOHEPTENE C7H12 CYHEPTEN

1,3-CYCLOHEXADIENE C6H8 13CD 13CHXD
1,4-CYCLOHEXADIENE C6H8 14CD
CYCLOHEXANE C6H12 CH CYHEXANE CYHX CYC6
1,4-CYCLOHEXANEDICARBOXYLIC ACID C8H12O4 14CHDCAR
CYCLOHEXANOL C6H12O CHXA CHXANOL CHXLALC CHOL

CYCLOHEXANONE C6H10O CHON CHXANONE
CYCLOHEXANONE OXIME C6H11NO CYHXNOXM
CYCLOHEXENE C6H10 CHEN CHXEN CYCLHXEN
CYCLOHEXYL ACETATE C8H14O2 CHACTATE

2-CYCLOHEXYL CYCLOHEXANONE C12H20O 2CYHCYHO
CYCLOHEXYL FORMATE C7H12O2 CYC6FORM
CYCLOHEXYL ISOCYANATE C7H11NO CYC6ICN
CYCLOHEXYL MERCAPTAN C6H12S CYC6THIO
CYCLOHEXYL PEROXIDE C6H12O2 CYHPEROX
CYCLOHEXYLAMINE C6H13N CHXAMINE

CYCLOHEXYLBENZENE C12H16 CHXBNZ
CYCLONONANE C9H18 CNON CYNONANE
1,5-CYCLOOCTADIENE C8H12 15COD
CYCLOOCTANE C8H16 COCT CYOCTANE
CYCLOOCTANOL C8H16O CYOCTNOL

CYCLOOCTANONE C8H14O CYOCTNON
CYCLOOCTENE C8H14 CYLOCTEN
CYCLOPENTADIENE C5H6 CD13 13CPD
CYCLOPENTANE C5H10 CP CYPNTANE
CYCLOPENTANOL C5H10O CYPNTNOL

CYCLOPENTANONE C5H8O CPTN CYPNTNON
CYCLOPENTENE C5H8 CPE CYCPNTE
CYCLOPENTYLAMINE C5H11N CYPNAMIN
CYCLOPROPANE C3H6 CYPR CYPROPAN CYC3
m-CYMENE C10H14 MCYM MCYMENE

o-CYMENE C10H14 OCYM OCYMENE
p-CYMENE C10H14 PCYM PCYMENE
DECAFLUOROBUTANE C4F10 PFC4 PFBUTAN DFBUTAN
cis-DECAHYDRONAPHTHALENE C10H18 CISD CDECALIN
trans-DECAHYDRONAPHTHALENE C10H18 TRND TDECALIN

DECAMETHYL CYCLOPENTASILOXANE C10H30O5Si5 DMCPSLN
DECAMETHYL TETRASILOXANE C10H30O3Si4 DMTSN
1-DECANAL C10H20O DECANAL
n-DECANE C10H22 DECA DECANE NC10
n-DECANOIC ACID C10H20O2 DECANOIC C10ACID

1-DECANOL C10H22O DALC DECANOL DECLALC
1-DECENE C10H20 DEC1 1DECENE
DECYL ACETATE C12H24O2 DECACTAT
n-DECYL MERCAPTAN C10H22S C10SH
n-DECYLAMINE C10H23N DECAM C10AMINE

n-DECYLBENZENE C16H26 C10BNZN
n-DECYLCYCLOHEXANE C16H32 C10CYH
DECYLCYCLOPENTANE C15H30 DCCP DCCYPNTN
1-n-DECYLNAPHTHALENE C20H28 C10NAPH
DEHYDROABIETYLAMINE C20H31N DHABIEAM

DEUTERIUM D2 D2 DEUTRIUM
DEUTERIUM OXIDE D2O D2O DTRIUMOX
DEUTEROMETHANE CD4 CD4 DMETHANE
DEXTROSE C6H12O6 DEXTROSE
DIACETONE ALCOHOL C6H12O2 DAA DACTNALC

DI(2-ETHYLHEXYL)ADIPATE C22H42O4 OCTADIPT
DIALLYL MALEATE C10H12O4 DIALMAL
DIALLYLAMINE C6H11N DIALAM
DIAMANTANE C14H20 DIAMTANE
DIAMMONIUM PHOSPHATE H9N2O4P DAMPHOS

DIAMYLAMINE C10H23N DAAM
DIBENZOFURAN C12H8O DBZFURAN
DIBENZOPYRROLE C12H9N CARBAZOL DBNZPYR
DIBENZOTHIOPHENE C12H8S DIBZTHIO

DIBENZYL ETHER C14H14O DBZLETHR
DIBENZYLAMINE C14H15N DBZAMIN
DIBORANE B2H6 B2H6 DIBORAN
1,2-DIBROMOBENZENE C6H4Br2 12DBRBNZ ODBRBNZ
1,4-DIBROMOBENZENE C6H4Br2 14DBRBNZ PDBRBNZ
1,2-DIBROMOCHLOROTRIFLUOROETHANE C2Br2ClF3 DBCLTRFE

DIBROMODIFLUOROMETHANE CBr2F2 12B2 CBR2F2 DBDFM
1,1-DIBROMOETHANE C2H4Br2 11DBRME
1,2-DIBROMOETHANE C2H4Br2 EDBR 12DBRE C2H4BR2
DIBROMOMETHANE CH2Br2 DBRM DBRMETHN
1,2-DIBROMOTETRAFLUOROETHANE C2Br2F4 R114B2 F114B2 12DBRTFE

DI-n-BUTYL ETHER C8H18O DBE DBETHR BETHER
DI-sec-BUTYL ETHER C8H18O DIBE DIBETHR DSBE
DI-tert-BUTYL ETHER C8H18O DTBE DTBETHR
DI-n-BUTYL KETONE C9H18O DBK
DIBUTYL MALEATE C12H20O4 DBUTMAL

DI-t-BUTYL PEROXIDE C8H18O2 DTBPEROX
DIBUTYL PHTHALATE C16H22O4 DBPT DBPHTHAT
DIBUTYL SEBACATE C18H34O4 DC4SEBCA
DI-n-BUTYL SULFATE C8H18O4S DBSULFAT
DI-n-BUTYL SULFONE C8H18O2S DBSULFON

DI-n-BUTYLAMINE C8H19N DBAM DBAMIN
2,6-DI-tert-BUTYL-p-CRESOL C15H24O BHT STAVOX
DICHLOROACETALDEHYDE C2H2Cl2O DCLACEAL
DICHLOROACETIC ACID C2H2Cl2O2 DCLACETA
DICHLOROACETYL CHLORIDE C2HCl3O DCLACTCL

3,4-DICHLOROANILINE C6H5Cl2N 34DCLANL
m-DICHLOROBENZENE C6H4Cl2 MCBZ CL2C6H4 MDCLBNZN
o-DICHLOROBENZENE C6H4Cl2 OCBZ C6H4CL2 ODCLBNZN DOWTHRME
p-DICHLOROBENZENE C6H4Cl2 PCBZ H4C6CL2 PDCLBNZN
2,4-DICHLOROBENZOTRIFLUORIDE C7H3Cl2F3 24CLBTRF

2,3-DICHLORO-1,3-BUTADIENE C4H4Cl2 23CD 23DCL13B
1,2-DICHLOROBUTANE C4H8Cl2 12CB 12DCLBN
1,3-DICHLORO-trans-2-BUTENE C4H6Cl2 13CT 13DCLBET

1,4-DICHLORO-cis-2-BUTENE C4H6Cl2 14CC
3,4-DICHLORO-1-BUTENE C4H6Cl2 34CE 34DCLBE1
DICHLORODIFLUOROMETHANE CCl2F2 R12 F12 DCLDFMTH CCL2F2
DICHLORODIISOPROPYL ETHER C6H12Cl2O DCIE DCLIPE DCLDIPE

1,1-DICHLOROETHANE C2H4Cl2 11C2 11DCLETH
1,2-DICHLOROETHANE C2H4Cl2 12CE EDC 12DCLETH
1,1-DICHLOROETHYLENE C2H2Cl2 11CE 11DCLETE
cis-1,2-DICHLOROETHYLENE C2H2Cl2 CE12 12DCLETC
trans-1,2-DICHLOROETHYLENE C2H2Cl2 12TE 12DCLETT

1,1-DICHLORO-1-FLUOROETHANE C2H3Cl2F R141B
DICHLOROFLUOROMETHANE CHCl2F R21 CL2F DCLFMTHM CHCL2F
1,2-DICHLOROHEXAFLUOROCYCLOBUTANE C4Cl2F6 12DCHFCB
1,3-DICHLOROHEXAFLUOROPROPANE C3Cl2F6 R216CA

DICHLOROMETHANE CH2Cl2 CL2M DCLMETHN
2,3-DICHLORO-2-METHYLBUTANE C5H10Cl2 232B 23DCL2MB
1,2-DICHLORO-4-NITROBENZENE C6H3Cl2NO2 12DC4NB
1,5-DICHLOROPENTANE C5H10Cl2 15DCLPN
2,3-DICHLOROPENTANE C5H10Cl2 23PN 23CLPN 23DCLPNT
3,4-DICHLOROPHENYL ISOCYANATE C7H3Cl2NO 34CLPISO

1,1-DICHLOROPROPANE C3H6Cl2 11PR
1,2-DICHLOROPROPANE C3H6Cl2 12PR 12CLPR 12DCLPRP
1,3-DICHLOROPROPENE C3H4Cl2 13PE 13CLPE 13DCLPRE
2,3-DICHLOROPROPENE C3H4Cl2 23PE

2,3-DICHLOROPROPYL ALCOHOL C3H6Cl2O CLPA 23CLPA 23CLPALC
DI-3-CHLOROPROPYL ETHER C6H12Cl2O DCPE D3CLPRE
DICHLOROSILANE Cl2H2Si DCLSILA
1,1-DICHLOROTETRAFLUOROETHANE C2Cl2F4 11TF CL2C2F4 11CLTFET
1,2-DICHLOROTETRAFLUOROETHANE C2Cl2F4 R114 12CLETFET C2CL2F4 I114

2,4-DICHLOROTOLUENE C7H6Cl2 24CLTOL
1,1-DICHLORO-2,2,2-TRIFLUOROETHANE C2HCl2F3 11DCLTFE
1,2-DICHLORO-1,1,2-TRIFLUOROETHANE C2HCl2F3 HFC123A
DICUMYL PEROXIDE C18H22O2 DCPEROX
DICYANDIAMIDE C2H4N4 DCYANAM

1,4-DICYANO-2-BUTENE C6H6N2 14DCY2B
cis-DICYANO-1-BUTENE C6H6N2 CDCY2BT
trans-DICYANO-1-BUTENE C6H6N2 TDCY1BT
DICYCLOHEXYLAMINE C12H23N DCHAM
DICYCLOPENTADIENE C10H12 DCPD DICYCPD

DIDECYL PHTHALATE C28H46O4 DDPT DDPHTHAT
DIETHANOLAMINE C4H11NO2 DEA DDEA DETHNLAM DEAH
DIETHOXYMETHANE C5H12O2 DEXM DEXMETHN
DIETHYL CARBONATE C5H10O3 DECARB
DIETHYL DISULFIDE C4H10S2 DEDS DEDSULFD

DIETHYL ETHER C4H10O DEE EETHER ET2O
DIETHYL KETONE C5H10O DEK DEKETONE
DIETHYL MALEATE C8H12O4 DEMALEAT
DIETHYL MALONATE C7H12O4 DETMAL
DIETHYL OXALATE C6H10O4 DEOXLAT

DIETHYL PHTHALATE C12H14O4 DEPT DEPHTHAT
DIETHYL SUCCINATE C8H14O4 DESNAT DESUCNAT
DIETHYL SULFATE C4H10O4S DETDSUFT
DIETHYL SULFIDE C4H10S DES C4H10S DESULFID
DIETHYL SULFITE C4H10O3S DESULFIT

DIETHYLAMINE C4H11N DEAM DEAMIN DEAMN
2,6-DIETHYLANILINE C10H15N 26DEAN
m-DIETHYLBENZENE C10H14 13DEBZ
o-DIETHYLBENZENE C10H14 ODEBZ 12DEBZ
p-DIETHYLBENZENE C10H14 14EZ 14EBENZN

2,6-DIETHYLNAPHTHALENE C14H16 26DENP
DIETHYLENE GLYCOL C4H10O3 DEG DEGLYCOL
DIETHYLENE GLYCOL DI-n-BUTYL ETHER C12H26O3 DEGDBE
DIETHYLENE GLYCOL DIETHYL ETHER C8H18O3 DEGDEE
DIETHYLENE GLYCOL DIMETHYL ETHER C6H14O3 DEGDME

DIETHYLENE GLYCOL ETHYL ETHER ACETATE C8H16O4 22EOXYAC
DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE C10H20O4 DEGMBEAC
DIETHYLENE GLYCOL MONOBUTYL ETHER C8H18O3 DEGMBE
DIETHYLENE GLYCOL MONOPROPYL ETHER C7H16O3 DEGMPE

DIETHYLENE TRIAMINE C4H13N3 DETM DETRAM DETLNTRA
3,3-DIETHYLPENTANE C9H20 33EP 33DEPN
1,2-DIFLUOROBENZENE C6H4F2 12DFBZ
1,3-DIFLUOROBENZENE C6H4F2 13DFBNZ
1,1-DIFLUOROETHANE C2H4F2 11F2 G152A R152A 11DFETHN

1,2-DIFLUOROETHANE C2H4F2 12DFETHN
1,1-DIFLUOROETHYLENE C2H2F2 G150 CH2F2 11DFLETE F150
DIFLUOROMETHANE CH2F2 DIFM
DIGLYCOLIC ACID C4H6O5 DIGLYCOL
DIHEPTYL PHTHALATE C22H34O4 DHP

DIHEXYL ADIPATE C18H34O4 DHEXADP
DI-n-HEXYL ETHER C12H26O DHXE HXETHER HXE
2,5-DIHYDROFURAN C4H6O 25DHYFUR
DIIODOMETHANE CH2I2 DIIM DIIMETHN CH2I2
DIISOBUTYL KETONE C9H18O DIBK DIBKETON

DIISOBUTYL PHTHALATE C16H22O4 DIBPHTAT
DIISOBUTYLAMINE C8H19N DIBAMINE
DIISODECYL PHTHALATE C20H46O4 DISC10PT
DIISOOCTYL PHTHALATE C24H38O4 DIOP DIOPHTAT
DI-ISOPENTYL ETHER C10H22O DIPNETHR DIPNE

DIISOPENTYL SULFIDE C10H22S DIPNSULF
DIISOPROPANOLAMINE C6H15NO2 DIPA DIIPRPAM DDIPA DIPAH
m-DIISOPROPYL BENZENE HYDROPEROXIDE C12H18O2 MDIBZPOX
DIISOPROPYL ETHER C6H14O DIPE IPRETHER IPE
DIISOPROPYL KETONE C7H14O DIPK

DIISOPROPYLAMINE C6H15N DIPAMINE
m-DIISOPROPYLBENZENE C12H18 MDIPBN
p-DIISOPROPYLBENZENE C12H18 PDIPBN
P-DIISOPROPYLBENZENE HYDROPEROXIDE C12H18O2 PDIBZPOX
DIKETENE C4H4O2 DIKT DIKETENE

DIMERCAPTOETHYL ETHER C4H10OS2 DMERETR
1,2-DIMETHOXYETHANE C4H10O2 DMEN EGDME 12DMXETH
DIMETHYL CARBONATE C3H6O3 DMCARB
DIMETHYL DISULFIDE C2H6S2 DMDS DMDIS DMDSULF
DIMETHYL ETHER C2H6O DME DMETHER ME

DIMETHYL ISOPHTHALATE C10H10O4 DMIPHTH
DIMETHYL MALEATE C6H8O4 DMMALATE
DIMETHYL OXALATE C4H6O4 DMOT DMOXLAT
DIMETHYL PHENYL CARBINOL C9H12O 2P2P 2P2PRA 2PH2PALC
DIMETHYL PHTHALATE C10H10O4 DMPT DMPTAT DMPHTHAT

2,3-DIMETHYL PYRIDINE C7H9N 23PI 23DMPYRD

DIMETHYL SILANE C2H8Si DMESI
DIMETHYL SULFATE C2H6O4S DMESULF
DIMETHYL SULFIDE C2H6S DMS C2H6S DMSULFID
DIMETHYL SULFOXIDE C2H6OS DMSO

DIMETHYL TEREPHTHALATE C10H10O4 DMTPH
DIMETHYLACETYLENE C4H6 BTY2 DMACETLN 2BUTYNE
DIMETHYLDIMETHOXYSILANE C4H12O2Si DMMOS
DIMETHYLALUMINUM CHLORIDE C2H6AlCl DMEALCL
DIMETHYLAMINE C2H7N DMAM DMAMIN DMAMINE
p-DIMETHYLAMINOBENZALDEHYDE C9H11NO PDMABZAL

2,6-DIMETHYLANILINE C8H11N 26DMANLN
2,3-DIMETHYL-1,3-BUTADIENE C6H10 23DM13BD
2,2-DIMETHYLBUTANE C6H14 22MB 22DMB

2,3-DIMETHYL-1-BUTENE C6H12 23B1 23M1BUTE

DIMETHYLCHLOROSILANE C2H7ClSi DMCLSI
1,1-DIMETHYLCYCLOHEXANE C8H16 11CH 11MCH
cis-1,2-DIMETHYLCYCLOHEXANE C8H16 1C2H 1C2MCH

trans-1,2-DIMETHYLCYCLOHEXANE C8H16 1T2H 1T2MCH

1,1-DIMETHYLCYCLOPENTANE C7H14 11CP 11MCYPNT
cis 1,3-DIMETHYLCYCLOPENTANE C7H14 1C3M 1C3MCP
cis-1,2-DIMETHYLCYCLOPENTANE C7H14 1C2C 1C2MCP
trans 1,3-DIMETHYLCYCLOPENTANE C7H14 1T3M 1T3MCP
trans-1,2-DIMETHYLCYCLOPENTANE C7H14 1T2C 1T2MCP

DIMETHYLDICHLOROSILANE C2H6Cl2Si DMDCLSI
2,3-DIMETHYL-2,3-DIPHENYLBUTANE C18H22 DM23DPB
DIMETHYLETHANOLAMINE C4H11NO DMEETAM
2,2-DIMETHYL-3-ETHYLPENTANE C9H20 DM3E 22DM3EPN
2,4-DIMETHYL-3-ETHYLPENTANE C9H20 DMEP 24M3EP

2,2-DIMETHYLHEPTANE C9H20 22HP 22DMHP
2,6-DIMETHYL-4-HEPTANOL C9H20O 26DM4HP
2,5-DIMETHYL-1,5-HEXADIENE C8H14 25DM15HD

2,2-DIMETHYLHEXANE C8H18 22HX 22DMHX

2,3-DIMETHYL-1-HEXENE C8H16 23DM1HX
2,6-DIMETHYLNAPHTHALENE C12H12 26DMNP
2,2-DIMETHYLOCTANE C10H22 22DMO

2,3-DIMETHYLOCTANE C10H22 23DMOCT

2,2-DIMETHYLPENTANE C7H16 22MP 22DMP
2,2-DIMETHYL-1-PROPANOL C5H12O 22M1 22M1PRNL 22M1PRA 22M1PALC

2,6-DIMETHYLPYRIDINE C7H9N 26PI 26DMPYRD
m-DINITROBENZENE C6H4N2O4 13DNBZ
o-DINITROBENZENE C6H4N2O4 12DNBZ
p-DINITROBENZENE C6H4N2O4 14DNBZ
4,4’-DINITRODIPHENYLAMINE C12H9N3O4 44DNPHAM

2,4-DINITROTOLUENE C7H6N2O4 24DNT

4,4’-DINITROTRIPHENYLAMINE C18H13N3O4 44DNTPAM
DINONYL ETHER C18H38O DNONETH
DI-n-NONYL PHTHALATE C26H42O4 DNP
DINONYLPHENOL C24H42O DC9PHEN
DI-n-OCTYL ETHER C16H34O DOCTE

DIOCTYL PHTHALATE C24H38O4 DOP DOPHTH
DIOCTYL PHTHALATE C24H38O4 D2EHPHAT
DIOCTYL TEREPHTHALATE C24H38O4 DOTERP
DIOCTYLSODIUM SULFOSUCCINATE C20H37NaO7S DONASSUC
1,3-DIOXANE C4H8O2 13DIOXAN

1,4-DIOXANE C4H8O2 DOXN 14DIOXAN
DI-n-PENTYL ETHER C10H22O DPNE DPNETHR
DIPHENYL ETHER C12H10O DPHE DPHETHER
DIPHENYLACETYLENE C14H10 DPHACET TOLANE
DIPHENYLAMINE C12H11N DPHAMINE

1,1-DIPHENYLETHANE C14H14 DPHENET
1,2-DIPHENYLETHANE C14H14 12DPHNLE
DIPHENYLMETHANE C13H12 DPHM DPHMETHN
DIPHENYLMETHANE-4,4’-DIISOCYANATE C15H10N2O2 DPM44DCN
2,4-DIPHENYL-4-METHYLPENTENE-1 C18H20 24DPH4MP

1,3-DIPHENYLTRIAZENE C12H11N3 13DPTZN
DIPOTASSIUM PHOSPHATE HK2O4P DPOPHOS
DI-n-PROPYL ETHER C6H14O DPRE
DIPROPYL KETONE C7H14O DPRK
DIPROPYL MALEATE C10H16O4 DPMALATE

DIPROPYL PHTHALATE C14H18O4 DPPHTH
DI-n-PROPYL SULFIDE C6H14S DPRS
DI-n-PROPYL SULFONE C6H14O2S DPSULFON
DI-n-PROPYLAMINE C6H15N DPAM DPRAMIN DPRAMINE
DI-n-PROPYLDISULFIDE C6H14S2 DPDSULFD

DIPROPYLENE GLYCOL C6H14O3 DIPRPGLY
DIPROPYLENE GLYCOL MONOMETHYL ETHER C7H16O3 DPGME
DIPROPYLENE GLYCOL MONOMETHYL ETHER ACETATE C9H18O4 DPGMEACE
DIPROPYLENE GLYCOL t-BUTYL ETHER C10H22O3 DPGTBE
DISILANE H6Si2 DISILANE

DISODIUM PHOSPHATE HNa2O4P DNAPHOS
DIVINYL ETHER C4H6O VNET VINETH VIETHER
m-DIVINYLBENZENE C10H10 MDVBNZN
D-LIMONENE C10H16 DLIMENE

DOCOSANE C22H46 NC22 DOCOSAN
DODECAMETHYL PENTASILOXANE C12H36O4Si5 DDMPSN
DODECAMETHYLCYCLOHEXASILOXANE C12H36O6Si6 DDMCHSLN
1-DODECANAL C12H24O C12ALD DODECAL
n-DODECANE C12H26 DDEC DODECANE NC12
n-DODECANOIC ACID C12H24O2 DDAC LAURIC HDDAC HODDAC

1-DODECANOL C12H26O DODA DODECNOL DODECALC
1-DODECENE C12H24 DDC1 1DODECEN
n-DODECYL MERCAPTAN C12H26S C12SH C12THIOL
tert-DODECYL MERCAPTAN C12H26S TC12SH
DODECYLAMINE C12H27N C12AMINE LAURAM

n-DODECYLBENZENE C18H30 DDBZ DODBNZ
DODECYLCYCLOPENTANE C17H34 DDCP DDCYPNTN
n-DOTRIACONTANE C32H66 NC32
DOWTHERM A MIXTURE DTA DOWA DOWTHRMA
DOWTHERM G MIXTURE DTG DOWG DOWTHRMG

DOWTHERM HT MIXTURE DTHT DOWHT DOWTHHT
DOWTHERM J MIXTURE DTJ DOWJ DOWTHRMJ
DOWTHERM LF MIXTURE DTLF DOWLF DOWTHLF
n-EICOSANE C20H42 EICS EICOSANE NC20
n-EICOSANIC ACID C20H40O2 C20ACID

1-EICOSANOL C20H42O 1EIC 1EICNOL 1EICLALC
1-EICOSENE C20H40 1EICOSE
alpha-EPICHLOROHYDRIN C3H5ClO EPCH 1CL23EPP
1,2-EPOXYBUTANE C4H8O 1BTO 12EPC4
1,2-EPOXY-2-METHYLPROPANE C4H8O ISOBUTOX

2,3-EPOXY-1-PROPANOL C3H6O2 GLYCIDE
ETHANE C2H6 ETHANE ETHN C2
1,2-ETHANE DIPHOSPHONIC ACID C2H8O6P2 DC2DPHAC
1,2-ETHANEDITHIOL C2H6S2 12EDTHIO
ETHANOL C2H6O ETHANOL ETOH EA EHXAALC

2-ETHOXYETHANOL C4H10O2 EXEA 2EXETHNL CELSLV 2EXEALC
2-(2-ETHOXYETHOXY)ETHANOL C6H14O3 DEGMEE
2-ETHOXYETHYL ACETATE C6H12O3 EEAT CELSLVAT 2EXEACTT
ETHYL ACETATE C4H8O2 EOAC ETOAC EACTAT
ETHYL ACETOACETATE C6H10O3 OEBT 3OEBRT EACACTAT
3-ETHYL ACROLEIN C5H8O 3ECR EACRLN 3EACROLN

ETHYL ACRYLATE C5H8O2 EACR ETACA EACRLAT
ETHYL ALLYL ETHER C5H10O EALLE
ETHYL ALUMINUM SESQUICHLORIDE C6H15Al2Cl3 EASESCL
ETHYL BENZOATE C9H10O2 EBOA EBZOAT EBENZOAT

ETHYL BUTYL KETONE C7H14O EBK
ETHYL n-BUTYRATE C6H12O2 BACA BUACA EBTYRAT EBAT
ETHYL-t-BUTYL SULFIDE C6H14S ETBS
2-ETHYL BUTYRIC ACID C6H12O2 DEAA 2EBUACID
ETHYL CHLORIDE C2H5Cl CLE CLETHANE

ETHYL CHLOROFORMATE C3H5ClO2 ETCLFORM
ETHYL CYANOACETATE C5H7NO2 ETCYNAC
ETHYL FLUORIDE C2H5F ETFL EFLUORID
ETHYL FORMATE C3H6O2 ETFO EFORMAT

2-ETHYL HEXANOIC ACID C8H16O2 2EHXNOIC
ETHYL-n-HEXYL ETHER C8H18O EHXE
ETHYL IODIDE C2H5I EIOD
ETHYL ISOBUTYRATE C6H12O2 EIBU ETOIBU EIBRAT EIBT
ETHYL ISOPROPYL ETHER C5H12O EIPE
ETHYL ISOPROPYL KETONE C6H12O EIPK

ETHYL ISOVALERATE C7H14O2 EISVALRT
ETHYL LACTATE C5H10O3 ETLACT
ETHYL MERCAPTAN C2H6S ETSH ETHIOL EMCAPT
ETHYL METHACRYLATE C6H10O2 EMACRLAT
ETHYL NONANOATE C11H22O2 ENONNOAT

ETHYL OCTANOATE C10H20O2 EOCTNOAT
ETHYL tert-PENTYL ETHER C7H16O ETPE
ETHYL PROPIONATE C5H10O2 EPRT ETOPR EPRPNAT
ETHYL PROPYL ETHER C5H12O EPE EPRETHER
ETHYL VALERATE C7H14O2 EVALERAT

ETHYL VANILLIN C9H10O3 EVANILLN
ETHYL VINYL ETHER C4H8O VEE VEETHER
ETHYL-3-ETHOXYPROPIONATE C7H14O3 E3EP E3EPAT E3EXPRAT
ETHYLACETYLENE C4H6 BTY1 EACETYLN 1BUTYNE
ETHYLAMINE C2H7N EAMN EAMINE

4-ETHYLANILINE C8H11N 4EANLN
o-ETHYLANILINE C8H11N OEANILIN
ETHYLBENZENE C8H10 EBZN EBENZENE
ETHYLBENZENE HYDROPEROXIDE C8H10O2 EBHYPROX
2-ETHYL-1-BUTANOL C6H14O 2E1BALC

2-ETHYL-1-BUTENE C6H12 2EB1 2E1BUTEN
ETHYLCHLOROACETATE C4H7ClO2 ETCLACET

1,5-ETHYLCYCLOHEXADIENE C8H12 15ED 15ECHXD
ETHYLCYCLOHEXANE C8H16 ECH ECYHXN
ETHYLCYCLOPENTANE C7H14 ECP ECYCPNTN
ETHYLENE C2H4 ETLN ETHYLENE ETHENE
ETHYLENE CARBONATE C3H4O3 ETLNCARB 13DIO2ON

ETHYLENE GLYCOL C2H6O2 EG ETLNGLYC DOWTSR1
ETHYLENE GLYCOL DIACETATE C6H10O4 EGDIACT
ETHYLENE GLYCOL DIACRYLATE C8H10O4 EGDACRYL
ETHYLENE GLYCOL DI-n-BUTYL ETHER C10H22O2 EGDBE
ETHYLENE GLYCOL DIETHYL ETHER C6H14O2 EGDEE

ETHYLENE GLYCOL 2-ETHYLHEXYL ETHER C10H22O2 EG2EHE
ETHYLENE GLYCOL DINITRATE C2H4N2O6 EGDNIT
ETHYLENE GLYCOL MONO-n-HEXYL ETHER C8H18O2 EGMHXE
ETHYLENE GLYCOL MONOPROPYL ETHER C5H12O2 EGMPRE
ETHYLENE OXIDE C2H4O EO EOXIDE ETOX

ETHYLENEDIAMINE C2H8N2 ENDM ETLNDAM ETLDAMIN
ETHYLENEDIAMINETETRAACETIC ACID C10H16N2O8 EDATAA
ETHYLENEIMINE C2H5N ENIM ETHNIMIN
3-ETHYLHEPTANE C9H20 3EHP 3EHEPT
2-ETHYLHEXANAL C8H16O 2EHEXAL

3-ETHYLHEXANE C8H18 3EHX 3EHXAN
2-ETHYL-1-HEXANOL C8H18O EHXA 2EHEXNOL 2EHXALC EHA
2-ETHYL-1-HEXENE C8H16 2EH1 2E1HEXEN
2-ETHYLHEXYL ACETATE C10H20O2 EHAC EHOAC 2EHACTAT

2-ETHYLHEXYL ACRYLATE C11H20O2 EHAA EHOACA 2EHACRAT
ETHYLIDENE ACETONE C5H8O MPPK ETIDDMK
ETHYLIDENE DIACETATE C6H10O4 EDDT EDDACT EDDACTAT
1-ETHYLNAPHTHALENE C12H12 1ENP 1ENAPHTH
ETHYNYLBENZENE C8H6 PHACETYL

3-ETHYLPENTANE C7H16 3EPN 3EPENT
2-ETHYL-1-PENTENE C7H14 2EP1
m-ETHYLPHENOL C8H10O MEPH MEPHENOL
o-ETHYLPHENOL C8H10O OEPH OEPHENOL

p-ETHYLPHENOL C8H10O PEPH PEPHENOL
2-ETHYLPYRIDINE C7H9N 2EPYRD
ETHYLTHIOETHANOL C4H10OS ETHIOET
m-ETHYLTOLUENE C9H12 M3EZ 1M3EBNZN

o-ETHYLTOLUENE C9H12 M2EZ 1M2EBNZN
p-ETHYLTOLUENE C9H12 M4EZ 1M4EBNZN
2-ETHYL-m-XYLENE C10H14 2EMXYL
2-ETHYL-p-XYLENE C10H14 2EPXYL
3-ETHYL-o-XYLENE C10H14 12DM3EBZ

4-ETHYL-o-XYLENE C10H14 4EOXYL
FERRIC OXIDE Fe2O3 FE2O3
FERROUS OXIDE FeO FEO

FERROUS SULFATE FeO4S FESO4
FLUORANTHENE C16H10 FLUANTHE
FLUORENE C13H10 FLUORENE
FLUORINE F2 F2 FLUORINE
FLUOROBENZENE C6H5F FBZ C6H5F FBENZENE

1-FLUORONAPHTHALENE C10H7F 1FNAPH
2-FLUOROTOLUENE C7H7F OFTOL
3-FLUOROTOLUENE C7H7F MFTOL
4-FLUOROTOLUENE C7H7F PFTOL
FLUOSULFONIC ACID FHO3S HFSO3

FORMALDEHYDE CH2O FOH FRALD FORMALD
FORMAMIDE CH3NO FRMD FRMAMD FORMAMID
FORMANILIDE C7H7NO FORMALID PHFAMIDE
FORMIC ACID CH2O2 HFOR FORMIC FORMACID HCOOH
FUMARIC ACID C4H4O4 HOFU FUMACID FUMARIC

FURAN C4H4O FRAN FURAN
FURFURAL C5H4O2 FALD FURAL FURFURAL 2FRALD
FURFURYL ALCOHOL C5H6O2 2HMF FUROH
GALLIUM TRICHLORIDE Cl3Ga GACL3

GERMANIUM Ge GERMANM
GERMANIUM TETRAHYDRIDE GeH4 GEH4
GLUTARIC ACID C5H8O4 HGLT GLUTARIC GLTRACID HOGLT
GLUTARIC ANHYDRIDE C5H6O3 GLUAN
GLUTARALDEHYDE C5H8O2 GLUTALD

GLUTARONITRILE C5H6N2 GLUTNTRL
GLYCEROL C3H8O3 GLOL GLYCEROL GLYCERIN
GLYCERYL TRIACETATE C9H14O6 123PTOLA GLYTRIAC
GLYCINE C2H5NO2 GLYCINE

GLYCOLIC ACID C2H4O3 GLYCOLAC
GLYOXAL C2H2O2 GLXL GLYXAL GLYOXAL
GUAIACOL C7H8O2 GUAIACOL
HALOTHANE C2HBrClF3 HALO HALOTHAN
HELIUM-3 He HELIUM3
HELIUM-4 He HE HE4 HELIUM HELIUM4

HENEICOSANE C21H44 NC21 HENEICOS
n-HEPTACOSANE C27H56 NC27
n-HEPTADECANE C17H36 HPDC HDECANE NC17
n-HEPTADECANOIC ACID C17H34O2 C17ACID MARGARIC
1-HEPTADECANOL C17H36O HPDA HPDECNOL HPDECALC

1-HEPTADECENE C17H34 HPD1
n-HEPTADECYLBENZENE C23H40 C17BENZ
1-HEPTANAL C7H14O HEPTANAL

n-HEPTANE C7H16 HEPTANE NC7 HEPT
n-HEPTANOIC ACID C7H14O2 HPTANOIC C7ACID

1-HEPTANOL C7H16O HPTA HEPTANOL HEPTALC
2-HEPTANOL C7H16O 2HPTANOL
2-HEPTANONE C7H14O MPNK
1-HEPTENE C7H14 HPT1 1HEPTENE
cis-2-HEPTENE C7H14 HEPTENE2

cis-3-HEPTENE C7H14 HPT3 C3HEPTEN
trans-2-HEPTENE C7H14 T2HEP
trans-3-HEPTENE C7H14 T3HP
HEPTYL ACETATE C9H18O2 HPACTAT
HEPTYL BUTYRATE C11H24O2 HPBUTRAT

HEPTYL FORMATE C8H16O2 HPFORMT
n-HEPTYL MERCAPTAN C7H16S HP1THIOL
HEPTYL PROPIONATE C10H20O2 HPPRNT
HEPTYL VALERATE C12H24O2 HPVALRAT
n-HEPTYLBENZENE C13H20 C7BZ

HEPTYLCYCLOPENTANE C12H24 HPCP HPCYPT
1-HEPTYNE C7H12 1HEPTYNE
HEXACHLOROBENZENE C6Cl6 HCBZ C6CL6 HXCLBENZ
HEXACHLORO-1,3-BUTADIENE C4Cl6 PCBD C4CL6 HXCL13BD
HEXACHLOROCYCLOPENTADIENE C5Cl6 HXCLCPD

HEXACHLOROETHANE C2Cl6 PCET C2CL6 HXCLETHN
n-HEXACOSANE C26H54 NC26
HEXADECAMETHYL HEPTASILOXANE C16H48O6Si7 HDMHSLN
n-HEXADECANE C16H34 HXDC HXDECANE NC16
n-HEXADECANOIC ACID C16H32O2 C16ACID PALMITIC

1-HEXADECANOL C16H34O HXDECNOL
1-HEXADECENE C16H32 HDC1 1HXDECEN
n-HEXADECYLBENZENE C22H38 C16BENZ
HEXADECYLCYCLOPENTANE C21H42 HDCP HXDCYPNT
1,2-HEXADIENE C6H10 12HD

1,5-HEXADIENE C6H10 15HD 15HXDIEN
cis,trans-2,4-HEXADIENE C6H10 CT24HDIE
trans,trans-2,4-HEXADIENE C6H10 24HD 24HXDIEN

n-HEXATRIACONTANE C36H74 NC36
HEXAFLUOROACETONE C3F6O PFDMK C3F6O
HEXAFLUOROBENZENE C6F6 C6F6 PFBENZN PFBZ HFBZ
HEXAFLUOROETHANE C2F6 R116 F116 PFETHANE C2F6PFET
HEXAFLUOROPROPYLENE C3F6 C3F6 PFPRLN
HEXAMETHYL PHOSPHORAMIDE C6H18N3OP HMPHSAMD

HEXAMETHYLCYCLOTRISILOXANE C6H18O3Si3 HMETCYSI
HEXAMETHYLDISILAZANE C6H19NSi2 HMEDSILZ
HEXAMETHYLDISILOXANE C6H18OSi2 HMSLOXAN
HEXAMETHYLENEDIAMINE C6H16N2 HMDA HXMDAM HXMDAMIN
HEXAMETHYLENEIMINE C6H13N HXMNIMIN

HEXAMETHYLENETETRAMINE C6H12N4 HMTETAMN
1-HEXANAL C6H12O CAPALD HEXANAL
n-HEXANE C6H14 HEXANE HXAN NC6
1,6-HEXANEDIOL C6H14O2 16HXDIOL
HEXANENITRILE C6H11N CAPNTRL

HEXANE-2-THIOL C6H14S HX2THIOL
n-HEXANOIC ACID C6H12O2 HCAP HEXANOIC CAPRACID CAPROIC
1-HEXANOL C6H14O HXA HEXANOL HEXLALC
2-HEXANOL C6H14O 2HEXANOL
2-HEXANONE C6H12O MBK

3-HEXANONE C6H12O EPK
1-HEXENE C6H12 HXE1 1HEXENE
cis-2-HEXENE C6H12 HXC2 C2HEXENE
trans-2-HEXENE C6H12 HXT2 T2HEXENE

n-HEXYL ACETATE C8H16O2 HXACTAT
HEXYL BUTYRATE C10H20O2 HXBUTRAT
HEXYL FORMATE C7H14O2 HXFORMAT
HEXYL PROPIONATE C9H18O2 HXPRNT

HEXYL VALERATE C11H22O2 HXVALRAT
n-HEXYLAMINE C6H15N HXAMINE C6AMINE
n-HEXYLBENZENE C12H18 HXBNZN
HEXYLCYCLOPENTANE C11H22 HXCP HXCYPNT
HEXYLENE GLYCOL C6H14O2 HXG HEXLNGLY

n-HEXYLMERCAPTAN C6H14S HX1THIOL
1-n-HEXYLNAPHTHALENE C16H20 1HNP 1HXNAPHT
2-HEXYLNAPHTHALENE C16H20 2HNP 2HXNAPHT
1-n-HEXYL-1,2,3,4-TETRAHYDRONAPHTHALENE C16H24 NC6THNP
1-HEXYNE C6H10 1HEXYNE

HYDRACRYLONITRILE C3H5NO HYAN HYDACRNI
HYDRAZINE H4N2 N2H4 HYDRAZIN
HYDRAZOBENZENE C12H12N2 HYAZBZ

HYDROGEN H2 H2 HYDROGEN
HYDROGEN BROMIDE HBr HBR HYBROMID
HYDROGEN CHLORIDE HCl HCL HYCHLORD
HYDROGEN CYANIDE CHN HCN HYCYANID
HYDROGEN DEUTERIDE HD HD
HYDROGEN FLUORIDE HF HF HYFLUORD
HYDROGEN IODIDE HI HI HYIODIDE
HYDROGEN PEROXIDE H2O2 H2O2 HYPEROXD
HYDROGEN SELENIDE H2Se SELANE

HYDROGEN SULFIDE H2S H2S HYSULFID
HYDROGEN(PARA) H2 H2PARA
3-HYDROXY-2-METHYL PROPIONALDEHYDE C4H8O2 BHISBALD
p-HYDROQUINONE C6H6O2 14BZDIOL PHYDQ
p-HYDROXY BENZALDEHYDE C7H6O2 PHYDBZA
HYDROXYACETONITRILE C2H3NO GLYCNITR

2-HYDROXYACETOPHENONE C8H8O2 2HACPH
4-HYDROXYBUTYRALDEHYDE C4H8O2 GMOXBALD
2-HYDROXYETHYL METHACRYLATE C6H10O3 2HEMA
6-HYDROXYHEXANOIC ACID C6H12O3 6HOXC6OH

HYDROXYCAPROIC ACID C6H12O3 HYOXCAPR
2-HYDROXYETHYL ACRYLATE C5H8O3 2HYACRL
HYDROXYLAMINE H3NO HYDROAM
HYDROXYLAMINE HYDROCHLORIDE ClH4NO HYDAMHCL
4-HYDROXYSTYRENE C8H8O 4HSTYREN

8-HYDROXYQUINOLINE C9H7NO 8HYOXQUN
HYPOCHLOROUS ACID ClHO HCLO
HYPOPHOSPHOROUS ACID H3O2P H3PO2
IBUPROFEN C13H18O2 IBUPROFN
2,2’-IMINOBIS-ACETONITRILE C4H5N3 DENITRAM

INDANE C9H10 INDAN INDANE
INDENE C9H8 INDE INDENE
INDOLE C8H7N INDOLE BZPYROL
INOSITOL C6H12O6 INOSITOL
IODINE I2 I2 IODINE
IODOBENZENE C6H5I IBZ C6H5I IBENZENE
1-IODOBUTANE C4H9I 1IBUTAN
IRON Fe IRON FE
ISOBUTANE C4H10 IC4 ISOBUTAN IBUTANE 2MPR

ISOBUTANOL C4H10O IBA IBUOH IBUTALC IBUTANOL
ISOBUTENE C4H8 IBTE ISOBUTEN IBUTENE
ISOBUTYL ACETATE C6H12O2 IBAC IBUAC IBACTAT
ISOBUTYL ACRYLATE C7H12O2 ISOBACR
ISOBUTYL BUTYRATE C8H16O2 IBBUTRAT

ISOBUTYL CHLORIDE C4H9Cl ISOBUTCL
ISOBUTYL FORMATE C5H10O2 IBFT IBUOFO IBFORMAT
ISOBUTYL ISOBUTYRATE C8H16O2 IBIBTRAT
ISOBUTYL MERCAPTAN C4H10S IBSH

ISOBUTYL METHACRYLATE C8H14O2 IBMACRLA
ISOBUTYL PROPIONATE C7H14O2 IBUPRNAT
ISOBUTYL VALERATE C9H18O2 IBVALRAT
ISOBUTYLAMINE C4H11N IBAM IBAMIN IBAMINE
ISOBUTYLBENZENE C10H14 IBBZ IBBENZEN

ISOBUTYLCYCLOHEXANE C10H20 IBCH IBCYHXAN
ISOBUTYRALDEHYDE C4H8O IBUH IBALD IBUTALD
ISOBUTYRIC ACID C4H8O2 HIBU IBUTYRIC IBUTACID HOIBUT
ISOBUTYRONITRILE C4H7N 2MPRNIT
4-ISOBUTYLSTYRENE C12H16 4IBUTSTY

ISODECANOL C10H22O IDECANOL
ISOHEPTANOL C7H16O IHPTANOL
ISOMESITYL OXIDE C6H10O IMO IMESOXID
ISOPENTANE C5H12 2MB ISOPNTAN IPENTANE IC5

ISOPENTYL ACETATE C7H14O2 IPNACTAT
ISOPENTYL FORMATE C6H11O2 IPNFORMT
ISOPENTYL ISOVALERATE C10H20O2 IPIVALRT
ISOPHORONE C9H14O IPHR IPHORONE
ISOPHORONEDIAMINE C10H22N2 IPDA IPDAMN IPHRDAMN
ISOPHTHALIC ACID C8H6O4 IPHTHLIC

ISOPHTHALOYL CHLORIDE C8H4Cl2O2 IPHOYCL
ISOPRENE C5H8 IPRN ISOPRENE
ISOPROPANOL C3H8O IPA IPROPNOL 2PROPNOL IPRPALC IPROH
ISOPROPENYL ACETATE C5H8O2 IPPA IPRPOAC IPPACTAT
p-ISOPROPENYLSTYRENE C11H12 PISOPRST

ISOPROPYL ACETATE C5H10O2 IPAC IPROAC IPACTAT
ISOPROPYL BUTYL ETHER C7H16O IPBE
ISOPROPYL CHLORIDE C3H7Cl 2CLP 2CLPRP
4-ISOPROPYL DIPHENYL C15H16 4IPDPH
ISOPROPYL IODIDE C3H7I 2IPRPAN

ISOPROPYL ISOBUTYL ETHER C7H16O IPIBE
ISOPROPYL MYRISTATE C17H34O2 ISOPMYRI
ISOPROPYLAMINE C3H9N IPAM IPRAMIN IPRAMINE
ISOPROPYLCYCLOHEXANE C9H18 IPCH
ISOPROPYLCYCLOPENTANE C8H16 IPCP IPRCYCPN

ISOQUINOLINE C9H7N IQUINOLN
ISOVALERIC ACID C5H10O2 HIVA IVALERIC
ITACONIC ACID C5H6O4 ITACONIC
KETENE C2H2O KETN KETENE
KRYPTON Kr KR KRYPTON
LACTIC ACID C3H6O3 HLAC HOLAC LACTIC LACACID
LACTONITRILE C3H5NO LCNL LACNITRL
LEVULINIC ACID C5H8O3 HLEV LEVULNIC LEVULAC HOLEV
L-GLUTAMIC ACID C5H9NO4 GLUTAMIC
LINOLEIC ACID C18H32O2 LINOLEIC

LINOLENIC ACID C18H30O2 LINOLENI
LITHIUM Li LITHIUM
L-MENTHOL C10H20O MENTHOL
LYSINE C6H14N2O2 LYSINE
MAGNESIUM NITRATE MgN2O6 MGNITR

MAGNESIUM OXIDE MgO MGO
MAGNESIUM SULFATE MgO4S MGSO4
MALATHION C10H19O6PS2 MALTHION
MALEIC ACID C4H4O4 HOMA MALEACID MALEIC
MALEIC ANHYDRIDE C4H2O3 MANH MALEANHD MANHYD

MALIC ACID C4H6O5 MALIC
MALONIC ACID C3H4O4 MALONIC
MALONONITRILE C3H2N2 MALONTRL
M-DIBROMOBENZENE C6H4Br2 13DBRBNZ MDBRBNZ
MELAMINE C3H6N6 MELAMINE

p-MENTHANE HYDROPEROXIDE C10H20O2 PMHYPROX
2-MERCAPTOBENZOTHIAZOLE C7H5NS2 2MBSTHZL
2-MERCAPTOETHANOL C2H6OS 2MERETOH
3-MERCAPTOPROPIONIC ACID C3H6O2S MERPRO
MERCURY Hg MERCURY
MESITYL OXIDE C6H10O MO MESOXD
MESITYLENE C9H12 135Z 135MBENZ
METHACROLEIN C4H6O MACR MACRLN MACROLN
2-METHACRYLAMIDE C4H7NO 2MEAMIDE

METHACRYLIC ACID C4H6O2 HOME MEACRIC
METHACRYLONITRILE C4H5N MACRLNIT
METHANE CH4 METHANE CH4 METH C1
METHANESULFONIC ACID CH4O3S MESULON
METHANOL CH4O METHANOL MA MEOH METHALC
METHOXYACETIC ACID C3H6O3 METOXYAC

2-METHOXYETHANOL C3H8O2 MXEA 2MXEA 2MXETHNL
2-(2-METHOXYETHOXY)ETHANOL C5H12O3 DEGMME
2-METHOXYETHYL ACETATE C5H10O3 MXET 2MXEAT
3-METHOXYPHENOL C7H8O2 MOXYPHL
p-METHOXYPHENOL C7H8O2 PMEOXPHN

3-METHOXYPROPIONITRILE C4H7NO 3MOXYNIT
METHYL ACETATE C3H6O2 MEAC MACTAT
METHYL ACETOACETATE C5H8O3 MEACACT
METHYL ACRYLATE C4H6O2 MACA MEACA MACRYLAT
METHYL BENZOATE C8H8O2 MOBZ MOBZAT MBENZOAT

METHYL BROMIDE CH3Br MEBR CH3BR MBROMID
METHYL sec-BUTYL ETHER C5H12O MSBE
METHYL tert-BUTYL ETHER C5H12O MTBE METHLTBE
METHYL sec-BUTYL KETONE C6H12O MSBK
METHYL tert-BUTYL KETONE C6H12O MTBK

METHYL n-BUTYRATE C5H10O2 MEBU MBTRAT
METHYL CAPROATE C7H14O2 MXHN MXHNON MXHXANON MCAPROAT
METHYL CHLORIDE CH3Cl MECL CH3CL CLMETHN
METHYL CHLOROACETATE C3H5ClO2 MCLA MECLACET
METHYL CHLOROFORMATE C2H3ClO2 MECLFORM

METHYL CHLOROSILANE CH5ClSi MECLSI
METHYL CYANOACETATE C4H5NO2 MECYAC
METHYL DECANOATE C11H22O2 MDECOATE
METHYL DICHLOROSILANE CH4Cl2Si MEDCLSI
METHYL DIETHANOLAMINE C5H13NO2 MDEA NMDEA MDEAH

METHYL DODECANOATE C13H26O2 MLAURATE
METHYL ETHANOLAMINE C3H9NO MEETAM
METHYL ETHYL ETHER C3H8O MEE MEETHER
METHYL ETHYL KETONE C4H8O MEK 2BUTANON
METHYL ETHYL SULFIDE C3H8S MESD MESULFID

METHYL FLUORIDE CH3F MEFL R41 MFLUORID CH3FF41
METHYL FORMATE C2H4O2 MFOR MEOFO MFORMAT
METHYL IODIDE CH3I CH3I METHIOD IMETHAN
METHYL ISOBUTYL ETHER C5H12O MIBE
METHYL ISOBUTYL KETONE C6H12O MIBK MIBKETON

METHYL ISOBUTYRATE C5H10O2 MIBT MEIBU MIBTRAT
METHYL ISOCYANATE C2H3NO MICT CH3NCO MISOCYNT
METHYL ISOPROPENYL KETONE C5H8O MIPP MIPPKET
METHYL ISOPROPYL ETHER C4H10O MIPE
METHYL ISOPROPYL KETONE C5H10O MIPK MIPKETON

METHYL LACTATE C4H8O3 MLACTATE
METHYL MERCAPTAN CH4S CH4S MMRCAPTN METHIOL MMCAPT
METHYL METHACRYLATE C5H8O2 MMAC MEMEACA MMACRLAT
8-METHYL-1-NONANOL C10H22O 8M1C9OH
METHYL OLEATE C19H36O2 MOLEATE

METHYL tert-PENTYL ETHER C6H14O MTAE TAME
METHYL PROPIONATE C4H8O2 MOPR MEOPR MPRPNAT
METHYL PROPYL ETHER C4H10O MPE
METHYL SALICYLATE C8H8O3 MSAT MSLICLAT

METHYL SILANE CH6Si MESIL
3-METHYL SULFOLANE C5H10O2S 3MSULFLN
METHYL TRICHLOROSILANE CH3Cl3Si METCLSI
METHYL VALERATE C6H12O2 MVALERAT
METHYL VINYL ETHER C3H6O VME VMETHER
METHYL-3-METHOXY PROPIONATE C5H10O3 MMXP M3MXPT M3MXPRAT

METHYL-n-HEPTYL KETONE C9H18O MHPK MHPKETON
METHYLACETYLENE C3H4 PRPY PROPYNE MACETYLN
METHYLAL C3H8O2 DMMN METHYLAL DMXMETHN
METHYLAMINE CH5N MAMN MAMINE
alpha-METHYLBENZYL ALCOHOL C8H10O 1PHEA

2-METHYLBENZOFURAN C9H8O 2MBZFUR
3-METHYL-1,2-BUTADIENE C5H8 M12B 3M12BD
2-METHYLBUTANE-2-THIOL C5H12S 2MB2THL
2-METHYL-1-BUTANOL C5H12O 2M1B 2M1BTNOL 2M1BA 2M1BUALC
2-METHYL-2-BUTANOL C5H12O 2M2B 2M2BTNOL 2M2BUALC

2-METHYL-1-BUTENE C5H10 2BT1 2M1BUTEN

2-METHYL-1-BUTENE-3-YNE C5H6 2M1B3YNE
3-METHYL-1-BUTYNE C5H8 3M1BTYNE
METHYL-n-BUTYL ETHER C5H12O MBE
METHYL-n-BUTYL SULFIDE C5H12S MBSD
METHYL-t-BUTYL SULFIDE C5H12S MTSD

2-METHYLBUTYRIC ACID C5H10O2 MBUTACID HOMBUT
METHYLCYCLOHEPTANE C8H16 MCHPTAN
METHYLCYCLOHEXANE C7H14 MCH MCYHXN
1-METHYLCYCLOHEXANOL C7H14O 1MCHXNOL
cis-2-METHYLCYCLOHEXANOL C7H14O C2MCHXNL

trans-2-METHYLCYCLOHEXANOL C7H14O T2MCHXNL

METHYLCYCLOPENTADIENE C6H8 MCYPD
METHYLCYCLOPENTANE C6H12 MCP MCYCPNT
1-METHYLCYCLOPENTENE C6H10 1MCPEN

METHYLCYCLOPROPANE C4H8 MCYP MCYPRPAN
1-METHYL-1-ETHYLCYCLOPENTANE C8H16 1M1E 1M1ECP
1-METHYL-cis-2-ETHYLCYCLOPENTANE C8H16 1C2E 1C2ECP
1-METHYL-trans-2-ETHYLCYCLOPENTANE C8H16 1T2E 1T2ECP

2-METHYL-3-ETHYLPENTANE C8H18 2M3E 2M3EPN
METHYLGLUTARONITRILE C6H8N2 MGLUTNTR
2-METHYLHEPTANE C8H18 2MHP 2MHEPT

2-METHYL-2,4-HEXADIENE C7H12 2H24 2M24HXD
3-METHYLHEXANAL C7H14O 3MHEXAL

2-METHYLHEXANE C7H16 2MHX 2MHXAN
5-METHYL-2-HEXANONE C7H14O IAMK M2HXK
2-METHYL-1-HEXENE C7H14 2MH1
3-METHYL-1-HEXENE C7H14 3M1H
4-METHYL-1-HEXENE C7H14 4HX1 4M1HEXEN

1-METHYLINDENE C10H10 1MINDENE
1-METHYLNAPHTHALENE C11H10 1MNP 1MNAPHTH
2-METHYLNONANE C10H22 2MNON

3-METHYLNONANE C10H22 3MN 3MNONANE
2-METHYLOCTANE C9H20 2MO 2MOCTN

2-METHYLPENTANE C6H14 2MP 2MPENTAN
2-METHYL-1-PENTANOL C6H14O 2M1PNALC
4-METHYL-2-PENTANOL C6H14O MIBC 4M2PNALC

2-METHYL-1-PENTENE C6H12 2M1P 2M1PNTEN
2-METHYL-2-PENTENE C6H12 2PN2 2M2PNTEN
3-METHYL-cis-2-PENTENE C6H12 3PC2 3MC2PNTE

3-METHYL-trans-2-PENTENE C6H12 3PT2
4-METHYL-trans-2-PENTENE C6H12 4PT2 4MT2PNTE
METHYL-n-PENTYL ETHER C6H14O MC5E
METHYL-t-PENTYL SULFIDE C6H14S MTPS

METHYL-n-PROPYL SULFIDE C4H10S MPSULFD
1-METHYL-2-PROPYLBENZENE C10H14 1M2PRBZ
2-METHYLPYRIDINE C6H7N 2MPYRDN

4-METHYLPYRIDINE C6H7N 4MPI 4MPYRIDN
4-METHYLQUINOLINE C10H9N 4MQUINLN

alpha-METHYLSTYRENE C9H10 AMST AMSTYREN
m-METHYLSTYRENE C9H10 MMSTYR
o-METHYLSTYRENE C9H10 OMSTYR
p-METHYLSTYRENE C9H10 PVTOL
trans-beta-METHYLSTYRENE C9H10 TBMS

2-METHYLTHIOPHENE C5H6S 2MTHIO
N-METHYLTHIOPYRROLIDONE C5H9NS NMTHIOP
MONOCHLOROBENZENE C6H5Cl CLBZ C6H5CL CLBENZEN
MONOETHANOLAMINE C2H7NO MEA ETNLAMIN DMEA MEAH

MONOSODIUM GLUTAMATE C5H8NNaO4 MSG
MONOSODIUM PHOSPHATE H2NaO4P NAH2PO4
MORPHOLINE C4H9NO MRPN MRPHLN MORPHOLN MORPH
N-AMINOETHYL ETHANOLAMINE C4H12N2O AMETEA

N-AMINOETHYL PIPERAZINE C6H15N3 AEPZ AEPIPZ AEPIPRAZ
NAPHTHALENE C10H8 NPHT NAPHTHLN
1,5-NAPHTHALENE DIISOCYANATE C12H6N2O2 15NPDICY
1-NAPHTHYLAMINE C10H9N 1NAPAMIN
N-BUTYLANILINE C10H15N BNLN BANLN BANILINE

NEOHEPTANOIC ACID C7H14O2 NEOC7HO
NEOHEXANOIC ACID C6H12O2 NEOC6HO
NEON Ne NEON NE
NEOPENTANE C5H12 22PR 22DMPR NEOP NEOC5
NEOPENTANOIC ACID C5H10O2 HNEOC5

NEOPENTYL GLYCOL C5H12O2 NEOC5GLY
N-ETHYLANILINE C8H11N EPHAM
NIACIN C6H5NO2 NIACIN
NIOBIUM PENTAFLUORIDE F5Nb NBF5 NIOPNF
NITRIC ACID HNO3 HNO3 NITRIC

NITRIC OXIDE NO NO NITROXID
2,2,‘2’’-NITRILOTRIS-ACETONITRILE C6H6N4 TETNITAM
m-NITROANILINE C6H6N2O2 3NANL MNANL
o-NITROANILINE C6H6N2O2 2NANL ONANL
p-NITROANILINE C6H6N2O2 4NANL PNANL

o-NITROANISOLE C7H7NO3 2NANSOL
NITROBENZENE C6H5NO2 NITBNZ
3-NITROBENZOTRIFLUORIDE C7H4F3NO2 3NBZTF
1-NITROBUTANE C4H9NO2 1NTRBU
o-NITRODIPHENYLAMINE C12H10N2O2 ONDPAM

p-NITRODIPHENYLAMINE C12H10N2O2 PNDPAM
NITROETHANE C2H5NO2 NTRETH
2-NITROETHYLBENZENE C8H9NO2 2NETHBZ
NITROGEN N2 N2 NITROGEN
NITROGEN DIOXIDE NO2 NO2 NITRDIOX

NITROGEN PENTOXIDE N2O5 NITPO
NITROGEN TETROXIDE N2O4 DNTETOX
NITROGEN TRICHLORIDE Cl3N NCL3
NITROGEN TRIFLUORIDE F3N NF3 NITRIF
NITROGEN TRIOXIDE N2O3 NITTO

NITROGLYCERINE C3H5N3O9 NITRGLYC
NITROMETHANE CH3NO2 NTRM CH3NO2 NOMETHAN
1-NITROPROPANE C3H7NO2 1NTRPR
2-NITROPROPANE C3H7NO2 2NIP C3H7NO2 2NOPRPAN
NITROSYL CHLORIDE ClNO NOCL NITRSLCL

NITROSYLSULFURIC ACID HNO5S NSYLS
m-NITROTOLUENE C7H7NO2 2NT 2NTRTOL
o-NITROTOLUENE C7H7NO2 3NT 3NTRTOL
p-NITROTOLUENE C7H7NO2 4NT 4NTRTOL
NITROUS ACID HNO2 HNO2

NITROUS OXIDE N2O N2O NITRSOXD
2-METHOXY PROPANOL-1 C4H10O2 MOXYPROH
N-METHYL DIPHENYLAMINE C13H13N NMDPHAMN
N-METHYLACETAMIDE C3H7NO NMAMIDE
N-METHYLANILINE C7H9N MPAM MPHAMN MPHAMINE

N-METHYLCYCLOHEXYLAMINE C7H15N MCYHAM
N-METHYLFORMAMIDE C2H5NO NMF
2-METHYL-1-HEPTENE C8H16 2M1HP

2-METHYL-1,3-PROPANEDIOL C4H10O2 2M13PD
N-METHYLPYRROLE C5H7N NMPYROLE
N-METHYLPYRROLIDINE C4H11N NMPYRDIN
N-METHYL-2-PYRROLIDONE C5H9NO NMP M2P 1M2PYRLD
N,N-DIETHYLANILINE C10H15N NNDEANLN
N,N-DIMETHYLACETAMIDE C4H9NO DIMA NNDMA

N,N-DIMETHYLANILINE C8H11N NNAN NNDMAN NNDMANLN
N,N-DIMETHYLFORMAMIDE C3H7NO DMF DMFAMID
N,N-DIMETHYL-o-TOLUIDINE C9H13N NNDMOT
N,N-DIMETHYL-p-TOLUIDINE C9H13N NNDMPT
N,N’-DIPHENYL-p-PHENYLENEDIAMINE C18H16N2 NNDPPDA

n-NONACOSANE C29H60 NC29
n-NONADECANE C19H40 NODC NONDECAN NC19
1-NONADECANOL C19H40O NONDECNL
NONADECANOIC ACID C19H38O2 C19ACID
1-NONADECENE C19H38 NONDE1

1-NONANAL C9H18O NONANAL
n-NONANE C9H20 NONANE NONA NC9
n-NONANOIC ACID C9H18O2 HNON C9ACID NONANOIC
1-NONANOL C9H20O C9OH NONANOL NONLALC NALC
2-NONANOL C9H20O 2NONOL

1-NONENE C9H18 NON1 1NONENE
n-NONYL ACETATE C11H22O2 NONACTAT
n-NONYL FORMATE C10H20O2 NOFORMT
n-NONYL MERCAPTAN C9H20S NONSH
n-NONYLAMINE C9H21N C9AMINE

n-NONYLBENZENE C15H24 C9BZ
NONYLCYCLOPENTANE C14H28 NOCP NOCYPNTN
1-n-NONYLNAPHTHALENE C19H26 1NNP 1NNAPHTH
2-NONYLNAPHTHALENE C19H26 2NNP 2NONAPHT
NONYLPHENOL C15H24O C9PHNOL

2-NORBORNENE C7H10 NORBRENE
n-OCTACOSANE C28H58 NC28
OCTADECAMETHYL OCTASILOXANE C18H54O7Si8 ODMOSLN
n-OCTADECANE C18H38 OCDC OCTDECAN NC18
1-OCTADECANOL C18H38O 1ODA 1OCDCNOL 1OCDCALC

1-OCTADECENE C18H36 OCD1 1OCDECEN
n-OCTADECYLBENZENE C24H42 C18BENZ
OCTAFLUORO-2-BUTENE C4F8 OFC4 PFBUTEN
OCTAFLUOROCYCLOBUTANE C4F8 R318 C318 PFCYBUTN
OCTAFLUOROPROPANE C3F8 PFC3 PFPROPAN

OCTAMETHYL TRISILOXANE C8H24O2Si3 OMSLOXAN
OCTAMETHYLCYCLOTETRASILOXANE C8H24O4Si4 OMCTSLN
1-OCTANAL C8H16O OCTANAL
n-OCTANE C8H18 OCTANE OCTN NC8
n-OCTANOIC ACID C8H16O2 HOCT CAPRYLIC C8ACID OCTANOIC

1-OCTANOL C8H18O OCTA OCTANOL OCTLALC C8OH
2-OCTANOL C8H18O 2OA 2OCTANOL 2OCTLALC 2OCOH
2-OCTANONE C8H16O MHXK MHXKETON
1-OCTENE C8H16 OCT1 1OCTENE
cis-2-OCTENE C8H16 C2OCTENE

trans-2-OCTENE C8H16 OCT2 T2OCTENE

OCTYL ACETATE C10H20O2 OCACTAT
OCTYL BUTYRATE C12H26O2 OCBUTRAT
n-OCTYL FORMATE C9H18O2 OCFORMT
n-OCTYL MERCAPTAN C8H18S OC1THIOL
tert-OCTYL MERCAPTAN C8H18S TOCTSH

OCTYL PROPIONATE C11H22O2 OCPRPNT
OCTYL VALERATE C13H26O2 OCVALRAT
n-OCTYLAMINE C8H19N OCTAMINE
n-OCTYLBENZENE C14H22 DIPPHTH
OCTYLCYCLOPENTANE C13H26 OCP OCCYPNTN

p-tert-OCTYLPHENOL C14H22O PTOPHN
1-OCTYNE C8H14 1OCTYNE
OLEIC ACID C18H34O2 OLEIC OLEHOAC
OXALIC ACID C2H2O4 OXALICAC
OXAZOLE C3H3NO OAZL OXAZOL OXAZOLE

OXYGEN O2 O2 OXYGEN
OXYGEN FLUORIDE F2O OF2
OZONE O3 O3 OZONE
PARALDEHYDE C6H12O3 PALD PARALD PARAL
PENTACHLOROETHANE C2HCl5 PNCE C2HCL5 PNCLETHN

n-PENTACOSANE C25H52 NC25
n-PENTADECANE C15H32 PNDC PENDECAN NC15
PENTADECANOIC ACID C15H30O2 C15ACID PNDCNIOC
1-PENTADECANOL C15H32O PNTDECNL
1-PENTADECENE C15H30 PDC1 1PNDECEN

n-PENTADECYLBENZENE C21H36 C15BENZ
PENTADECYLCYCLOPENTANE C20H40 PDCP PNDCYPNT
1,2-PENTADIENE C5H8 12PD 12PNDIEN
2,3-PENTADIENE C5H8 23PD

cis-1,3-PENTADIENE C5H8 PPLN PIPRYLEN C13PND
trans-1,3-PENTADIENE C5H8 TPND T13PND
PENTAERYTHRITOL C5H12O4 PNTRYTOL
PENTAERYTHRITOL TETRANITRATE C5H8N4O12 PETHTNTR
PENTAFLUOROBENZENE C6HF5 PNFBNZ

PENTAFLUOROETHANE C2HF5 PENTFLET
1,1,1,2,2-PENTAFLUOROPROPANE C3H3F5 R245
2,2,4,6,6-PENTAMETHYLHEPTANE C12H26 PMHP 22466MHP
n-PENTANE C5H12 PENTANE NC5 PNTN
1,5-PENTANEDIOL C5H12O2 15PNDIOL

PENTANE-2-THIOL C5H12S PN2THIOL
1-PENTANOL C5H12O PNTA PENTANOL AMYLALC PNTYALC
2-PENTANOL C5H12O 2PNA 2PENTNOL 2PNTYALC 2PNOH
3-PENTANOL C5H12O 3PNALC

2-PENTANONE C5H10O MPK 2PNTANON
1-PENTENE C5H10 PNT1 1PENTENE
cis-2-PENTENE C5H10 PTC2 C2PENTEN
trans-2-PENTENE C5H10 PTT2 T2PENTEN
1-PENTENE-3-YNE C5H6 1P3YNE

n-PENTYL ACETATE C7H14O2 PNACTAT
PENTYL BUTYRATE C9H18O2 PNBUTRAT
n-PENTYL FORMATE C6H12O2 PNFORMAT

n-PENTYL MERCAPTAN C5H12S PN1THIOL
PENTYL PROPIONATE C8H16O2 PNPRPNAT
PENTYL VALERATE C10H20O2 PNVALRAT
n-PENTYLAMINE C5H13N PNAMINE C5AMINE
n-PENTYLBENZENE C11H16 PNBZ PNBENZEN
1-PENTYNE C5H8 PTY1 1PENTYNE

2-PENTYNE C5H8 PTY2
PERACETIC ACID C2H4O3 HPER HOPERAC PERACID
PERCHLORIC ACID ClHO4 HCLO4
PERCHLORYL FLUORIDE ClFO3 PERCLFL
PERFLUOROCYCLOHEXANE C6F12 PFCH C6F12 PFCYCHXN

PERFLUORODECALIN C10F18 PFDCLN
PERFLUORODECANE C10F22 PFLRDECN
PERFLUOROHEPTANE C7F16 PFHP C7F16 PFHEPTAN
PERFLUOROHEXANE C6F14 PFHX C6F14 PFHEXANE
PERFLUOROMETHYLCYCLOHEXANE C7F14 FMCH C7F14 PFMCYCHP

PERFLUORO-2-METHYLPENTANE C6F14 PF2MP
PERFLUORONONANE C9F20 PFNONANE
PERFLUOROOCTANE C8F18 PFOCTANE
PERFLUOROPENTANE C5F12 PFPENTAN
PERFLUOROTOLUENE C7F8 PRFTOL

1,1-PEROXYDICYCLOHEXYLAMINE C12H21NO2 PDCA 11PDCA 11PXDCHA
alpha-PHELLANDRENE C10H16 APHELDR
beta-PHELLANDRENE C10H16 BPHELDR
PHENANTHRENE C14H10 PHAN PHNANTHR
o-PHENETIDINE C8H11NO OETHANLN

p-PHENETIDINE C8H11NO PPHNTDNE
PHENETOLE C8H10O EPHE PHENATOL EPHETHER
PHENOL C6H6O PHOH PHENOL C6H5OH
PHENYL ACETONITRILE C8H7N PHACNTRL
PHENYL ISOCYANATE C7H5NO PHISOCN

PHENYL MERCAPTAN C6H6S BZTHIOL
L-PHENYLALANINE C9H11NO2 LPHANILN
2-PHENYLBUTENE-1 C10H12 2PB1
cis-2-PHENYLBUTENE-2 C10H12 C2PHBUT2
trans-2-PHENYLBUTENE-2 C10H12 T2PHBUT2

m-PHENYLENEDIAMINE C6H8N2 3PHDIAM MPHDIAM
o-PHENYLENEDIAMINE C6H8N2 2PHDIAM OPHDIAM
p-PHENYLENEDIAMINE C6H8N2 4PHDIAM PPHDIAM
2-PHENYLETHANOL C8H10O 2PHEA BZCRNOL
PHENYLHYDRAZINE C6H8N2 PHHYDRZN

1-PHENYLINDENE C15H12 1PLIND
1-PHENYLNAPHTHALENE C16H12 1PHNAP
1-n-PENTYLNAPHTHALENE C15H18 1PNAP
PHENYLMETHYLDICHLOROSILANE C7H8Cl2Si PHMDCLS
1-PHENYL-1-PROPANOL C9H12O 1PH1PROH

PHENYLTRICHLOROSILANE C6H5Cl3Si PHTCLS
PHOSGENE CCl2O PHOS CCL2O PHOSGENE
PHOSPHINE H3P PHOSPHIN
PHOSPHORIC ACID H3O4P H3PO4

PHOSPHOROUS ACID H3O3P H3PO3
PHOSPHORUS P PHOSPHRS
PHOSPHORUS OXYCHLORIDE Cl3OP POCL3
PHOSPHORUS PENTACHLORIDE Cl5P PCL5

PHOSPHORUS PENTASULFIDE P4S10 PPS
PHOSPHORUS PENTOXIDE O10P4 PPO
PHOSPHORUS THIOCHLORIDE Cl3PS PSCL3
PHOSPHORUS TRICHLORIDE Cl3P PHOSTRCL
PHTHALIC ACID C8H6O4 PHTHALIC
PHTHALIC ANHYDRIDE C8H4O3 PTAN PHTHANHD PTANHD

PIMELIC ACID C7H12O4 PIMELIC
alpha-PINENE C10H16 PINENE APINENE
beta-PINENE C10H16 BPINENE
PIPERAZINE C4H10N2 PPAZ PIPRAZIN DETLNDIA
PIPERIDINE C5H11N PIPRDINE

POTASSIUM K K
POTASSIUM ACETATE C2H3KO2 KACETATE
POTASSIUM BROMIDE BrK KBR
POTASSIUM CARBONATE CK2O3 K2CO3
POTASSIUM CHLORATE ClKO3 KCLO3

POTASSIUM CHLORIDE ClK KCL
POTASSIUM HYDROXIDE HKO KOH
POTASSIUM IODIDE IK KI
PROPADIENE C3H4 ALEN ALLENE PROPDIEN
PROPANE C3H8 PROPANE PROP C3

1,2-PROPANEDIAMINE C3H10N2 12PRODAM
2-PROPANETHIOL C3H8S PR1THIOL
n-PROPANOL C3H8O PROPANOL NPRA PRPLALC PROH
PROPARGYL ALCOHOL C3H4O PRPGLALC
PROPARGYL CHLORIDE C3H3Cl PPARCL

cis-1-PROPENYLBENZENE C9H10 C1PRBENZ
beta-PROPIOLACTONE C3H4O2 PRLC BPRPLCTN
n-PROPIONALDEHYDE C3H6O PRH PRPALD PROPALD
PROPIONIC ACID C3H6O2 HPRP PRPIONIC PROPACID HOPR
PROPIONIC ANHYDRIDE C6H10O3 PRANHYD

PROPIONITRILE C3H5N PRNT PRPNITRL
n-PROPYL ACETATE C5H10O2 PROA PROAC PRACTAT
n-PROPYL ACRYLATE C6H10O2 PRPACR
n-PROPYL BENZOATE C10H12O2 PRBENZOA
n-PROPYL n-BUTYRATE C7H14O2 PRBUTRAT

n-PROPYL CHLORIDE C3H7Cl 1CLP 1CLPRP
n-PROPYL FORMATE C4H8O2 PRFO PROFO PRFORMAT
n-PROPYL IODIDE C3H7I 1IPRPAN
PROPYL ISOBUTYRATE C7H14O2 PIBUTRAT
n-PROPYL ISOBUTYRATE C7H14O2 PRIBU

PROPYL ISOPROPYL KETONE C7H14O PRIPK
n-PROPYL METHACRYLATE C7H12O2 PRMACLAT
n-PROPYL PROPIONATE C6H12O2 PRPR PROPR PRPRPNAT
PROPYL VALERATE C8H16O2 PRVALRAT
n-PROPYLAMINE C3H9N NPAM PRAMIN PRAMINE

n-PROPYLBENZENE C9H12 PBZN PRBENZEN
n-PROPYLCYCLOHEXANE C9H18 PCH PRPCYC6
n-PROPYLCYCLOPENTANE C8H16 PRCP PRCYCPNT
PROPYLENE C3H6 PRLN PROPYLEN PRPYLN PROPENE
PROPYLENE CARBONATE C4H6O3 PROPCARB

1,2-PROPYLENE GLYCOL C3H8O2 12PG PG PRPLNGLY 12PROPDI
1,3-PROPYLENE GLYCOL C3H8O2 13PG 13PRDIOL
PROPYLENE GLYCOL MONOMETHYL ETHER C4H10O2 PGMMETH
PROPYLENE GLYCOL MONOMETHYL ETHER ACETATE C6H12O3 PGMMEAC

PROPYLENE GLYCOL 1-TERT-BUTYL ETHER C7H16O2 PG1TBE
1,2-PROPYLENE OXIDE C3H6O PO PROXID PRO
1,3-PROPYLENE OXIDE C3H6O 13PO 13PROXID OXETANE TRMEOXID
PROPYLENEIMINE C3H7N PROPINM
n-PROPYLMERCAPTAN C3H8S PR2THIOL

1-PROPYLNAPHTHALENE C13H14 1PNP 1PRNAPHT
1-n-PROPYLNAPHTHALENE C13H14 1PRNP
PYRENE C16H10 PYRENE
PYRIDINE C5H5N PYRI PYRIDINE

PYROMELLITIC ACID C10H6O8 PYROMELL
PYRROLE C4H5N PYRR PYRROLE
PYRROLIDINE C4H9N PYRO PYROLIDN
2-PYRROLIDONE C4H7NO 2PYRO LACTAM
PYRUVIC ACID C3H4O3 PYRUVIC

QUINALDINE C10H9N 2MQUINLN
QUINOLINE C9H7N QUINOLIN
QUINONE C6H4O2 QUINONE
RUBIDIUM Rb RB RUBIDIUM
SALICYLALDEHYDE C7H6O2 SALAL

SALICYLIC ACID C7H6O3 SALACID SALCYLIC
SEBACIC ACID C10H18O4 SEBACIC C10DHOAC
SILANE H4Si SILANE
SILICON Si SILICON
SILICON CARBIDE CSi SILCARB

SILICON DIOXIDE O2Si SIO2
SILICON TETRACHLORIDE Cl4Si SITC SICL4 SITETRCL
SILICON TETRAFLUORIDE F4Si SIF4
SILVER Ag SILVER
SODIUM Na NA SODIUM
SODIUM AMIDE H2NNa NANH2
SODIUM BENZOATE C7H5NaO2 NABENZOT
SODIUM BICARBONATE CHNaO3 NAHCO3
SODIUM BISULFATE HNaO4S NAHSO4
SODIUM BISULFITE HNaO3S NAHSO3

SODIUM BROMIDE BrNa NABR
SODIUM CARBONATE CNa2O3 NA2CO3
SODIUM CHLORATE ClNaO3 NACLO3
SODIUM CHLORIDE ClNa NACL
SODIUM CYANIDE CNNa NACN

SODIUM DICHROMATE Cr2Na2O7 NADCRMAT
SODIUM DIETHYLDITHIOCARBAMATE C5H10NNaS2 NADETCAR
SODIUM FLUORIDE FNa NAF
SODIUM FORMATE CHNaO2 NAFORM
SODIUM HEXAMETAPHOSPHATE Na6O18P6 NAHMPHOS

SODIUM HYDROSULFITE Na2O4S2 NA2S2O4
SODIUM HYDROXIDE HNaO NAOH
SODIUM HYPOCHLORITE ClNaO NACLO
SODIUM IODIDE INa NaI
SODIUM NITRATE NNaO3 NANO3

SODIUM NITRITE NNaO2 NANO2
SODIUM PERBORATE BNaO3 NAPBORAT
SODIUM PEROXIDE Na2O2 NA2O2
SODIUM SILICATE Na2O3Si NASILICA

SODIUM SULFATE Na2O4S NA2SO4
SODIUM SULFIDE Na2S NA2S
SODIUM THIOSULFATE Na2O3S2 NA2S2O3
SODIUM TRIPOLYPHOSPHATE Na5O10P3 NATPPHOS
SORBITOL C6H14O6 SORBITOL
SQUALANE C30H62 SQUALANE

STANNIC CHLORIDE Cl4Sn SNCL4
STEARIC ACID C18H36O2 STEARIC C18ACID
cis-STILBENE C14H12 CSTILBEN
trans-STILBENE C14H12 TSTILBEN
STYRENE C8H8 STYR STYRENE

SUBERIC ACID C8H14O4 SUBERIC
SUCCINIC ACID C4H6O4 HSUC SUCCINIC SUCCNAC HOSC
SUCCINIC ANHYDRIDE C4H4O3 SUCAND C4DOAND
SUCCINONITRILE C4H4N2 C4NT ETCYANID SUCCINIT
SUCROSE C12H22O11 SUCROSE

SULFAMIC ACID H3NO3S SULFAMAC
SULFANILIC ACID C6H7NO3S SULFANON
SULFOLANE C4H8O2S SULFOLAN SULFLN
SULFOLENE C4H6O2S SULFLENE
SULFUR S SULFUR
SULFUR DICHLORIDE Cl2S SULFDICL
SULFUR DIOXIDE O2S SO2 SULFDIOX
SULFUR HEXAFLUORIDE F6S SF6 SULFHXF
SULFUR TRIOXIDE O3S SO3 SULFTROX
SULFURIC ACID H2O4S H2SO4 SULFURIC

SULFURYL CHLORIDE Cl2O2S SULNYCL
TARTARIC ACID C4H6O6 TARTARIC
BIS-(2-HYDROXYETHYL) TEREPHTHALATE C12H14O6 BHET
TEREPHTHALDEHYDE C8H6O2 TEREPALD
TEREPHTHALIC ACID C8H6O4 TEPHTHLC

m-TERPHENYL C18H14 MTPH MTERPHNL
o-TERPHENYL C18H14 OTPH OTERPHNL
p-TERPHENYL C18H14 PTPH PTERPHNL
alpha-TERPINENE C10H16 ATERP
gamma-TERPINENE C10H16 GTERP

TERPINOLENE C10H16 TERPOLIN
1,1,2,2-TETRABROMOETHANE C2H2Br4 1122TBRE
1,1,1,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 1112TCDF
1,1,2,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 R112 C2CL4F2 TCLDFETH TCDFF112
1,1,1,2-TETRACHLOROETHANE C2H2Cl4 TECE C2H2CL4 1112CLET

1,1,2,2-TETRACHLOROETHANE C2H2Cl4 ETEC H2C2CL4 1122CLET
TETRACHLOROETHYLENE C2Cl4 PCEE C2CL4 TECLETHE
TETRACHLOROTHIOPHENE C4Cl4S TCLTHIO
TETRACOSANE C24H50 NC24 TETCOSAN
TETRADECAMETHYL HEXASILOXANE C14H42O5Si6 TDMHSLN

n-TETRADECANE C14H30 TDCN TETDECAN NC14
n-TETRADECANOIC ACID C14H28O2 MYRISTIC C14ACID
1-TETRADECANOL C14H30O TETDCNOL
1-TETRADECENE C14H28 TED1 1TEDECEN
TETRADECYLAMINE C14H31N C14AMINE

n-TETRADECYLBENZENE C20H34 C14BENZ
TETRADECYLCYCLOPENTANE C19H38 TDCP TEDCYPNT
TETRAETHYL SILANE C8H20Si TETESLAN
TETRAETHYL LEAD C8H20Pb TETEPB

TETRAETHYLENE GLYCOL C8H18O5 TETRA
TETRAETHYLENE GLYCOL DIMETHYL ETHER C10H22O5 TETGDME
TETRAETHYLENEPENTAMINE C8H23N5 TEPA TEPAMN TEEPNAMN
1,1,1,2-TETRAFLUOROETHANE C2H2F4 TFETH
1,1,2,2-TETRAFLUOROETHANE C2H2F4 R134
TETRAFLUOROETHYLENE C2F4 C2F4 PFETHENE PFEE

TETRAFLUOROHYDRAZINE F4N2 TETFHYD
TETRAHYDROFURAN C4H8O THF TEHFURAN
TETRAHYDROFURFURYL ALCOHOL C5H10O2 THFA TEHFALC
1,2,3,4-TETRAHYDRONAPHTHALENE C10H12 THNP 1234HNAP TETRALIN
TETRAHYDROPYRAN C5H10O THDPYRAN

TETRAHYDROTHIOPHENE C4H8S THTHIOPH
1,2,3,4-TETRAMETHYLBENZENE C10H14 1234TMBZ
1,2,4,5-TETRAMETHYLBENZENE C10H14 TMBZ 1245MBNZ
2,2,3,3-TETRAMETHYLBUTANE C8H18 TEMB 2233MB

2,2,3,3-TETRAMETHYLHEXANE C10H22 TEMH 2233MHX
2,2,3,3-TETRAMETHYLPENTANE C9H20 2233 2233MP

TETRAMETHYLSILANE C4H12Si TEMSILAN
TETRANITROMETHANE CN4O8 TETNITME
1,1,2,2-TETRAPHENYLETHANE C26H22 TETPHET
TETRAPHENYLETHYLENE C26H20 TETPNETE
TETRAPHENYLMETHANE C25H20 TETPHM

TETRASODIUM PYROPHOSPHATE Na4O7P2 TTNAPHOS
TETRYL C7H5N5O8 TETRYL
THERMINOL 44 MIXTURE T44 THRMNL44

THERMINOL VP-1 MIXTURE VP1 THRMVP-1
THIACYCLOPROPANE C2H4S THIIRANE

THIAZOLE C3H3NS THIA THIAZL THIAZOLE
THIODIGLYCOL C4H10O2S THDGLYCL
THIOGLYCOLIC ACID C2H4O2S THIOHOAC
THIONYL CHLORIDE Cl2OS THIOCL
THIOPHENE C4H4S THIO C4H4S THIOPHEN

THIOUREA CH4N2S THIOUREA
THYMOL C10H14O THYMOL
TITANIUM DIOXIDE O2Ti TIO2
TITANIUM TETRACHLORIDE Cl4Ti TICL4
TITANIUM TRICHLORIDE Cl3Ti TICL3

p-TOLUALCOHOL C8H10O PT0LUALC
o-TOLUALDEHYDE C8H8O OTOLUALD
p-TOLUALDEHYDE C8H8O PTOLALD
TOLUENE C7H8 TOLU TOLUENE
TOLUENE DIISOCYANATE C9H6N2O2 T24D

TOLUENEDIAMINE C7H10N2 TLDA TOLDAM
o-TOLUENESULFONIC ACID C7H8O3S OTSULFON
p-TOLUENESULFONIC ACID C7H8O3S PTSULFON
o-TOLUIC ACID C8H8O2 2MBA HO2MBA OTOLA

p-TOLUIC ACID C8H8O2 4MBA HO4MBA PTOLA
m-TOLUIDINE C7H9N MTLU MTOLUIDN
o-TOLUIDINE C7H9N OTLU OTOLUIDN
p-TOLUIDINE C7H9N PTLU PTOLUIDN
m-TOLUNITRILE C8H7N MTOLNTRL
o-TOLUNITRILE C8H7N OTOLNTRL

p-TOLUNITRILE C8H7N PTOLNTRL
TRIACETONE ALCOHOL C9H18O3 TACEALC
n-TRIACONTANE C30H62 NC30
TRIAMYLAMINE C15H33N TAAM
1,1,2-TRIBROMOETHANE C2H3Br3 112TRBRE

TRIBROMOMETHANE CHBr3 BROMFORM
TRI-n-BUTYL BORATE C12H27BO3 TBBORATE
TRI-n-BUTYLAMINE C12H27N TBAM TRBAMIN TRBAMINE
TRICHLOROACETALDEHYDE C2HCl3O CLAC C2HCL3O CHLORAL
TRICHLOROACETIC ACID C2HCl3O2 TCLACETI

TRICHLOROACETYL CHLORIDE C2Cl4O TCLACTCL
1,2,3-TRICHLOROBENZENE C6H3Cl3 123TCLBZ
1,2,4-TRICHLOROBENZENE C6H3Cl3 124CLBNZ
2,3,4-TRICHLOROBUTENE-1 C4H5Cl3 TCBE C4H5CL3 234TCLB1

1,1,1-TRICHLOROETHANE C2H3Cl3 1TCE CL3C2H3 111TCLET
1,1,2-TRICHLOROETHANE C2H3Cl3 TCLE H3C2CL3 112TCLET
TRICHLOROETHYLENE C2HCl3 TCEE C2HCL3 TCLETHLN
1,1,1-TRICHLOROFLUOROETHANE C2H2Cl3F TCLFETH
TRICHLOROFLUOROMETHANE CCl3F R11 CCL3F TCLFMTHN FREON11

1,2,3-TRICHLORO-2-METHYLBUTANE C5H9Cl3 TCMB C5H9CL3 123CL2MB
1,2,3-TRICHLOROPROPANE C3H5Cl3 TCPR C3H5CL3 123CLPRP
TRICHLOROSILANE Cl3HSi TRCLSIL
1,1,2-TRICHLOROTRIFLUOROETHANE C2Cl3F3 R113 TCTF FREON113 UCON113 F113
TRICOSANE C23H48 NC23 TRICOSAN

TRI-o-CRESYL PHOSPHATE C21H21O4P TCRSPHS
1-TRIDECANAL C13H26O C13ALD
n-TRIDECANE C13H28 TRDC TRIDECAN NC13
n-TRIDECANOIC ACID C13H26O2 C13ACID TRDCNOIC
1-TRIDECANOL C13H28O 1TRDECNL

1-TRIDECENE C13H26 TDC1 1TRDECEN
n-TRIDECYLBENZENE C19H32 C13BNZN
TRIDECYLCYCLOPENTANE C18H36 TRCP TDCYPNTN
TRIETHANOLAMINE C6H15O3N TEA TRENLAM TEAH
TRIETHYL ALUMINUM C6H15Al TEAL

TRIETHYL PHOSPHATE C6H15O4P TEPHOSPT
TRIETHYLAMINE C6H15N TEAM TEAMIN TRIEAMIN
TRIETHYLENE GLYCOL C6H14O4 TEG TREG
TRIETHYLENE GLYCOL DIMETHYL ETHER C8H18O4 TEGDME
TRIETHYLENE TETRAMINE C6H18N4 TETM TRETAM TRETAMIN

TRIETHYLENEDIAMINE C6H12N2 TEDIAMN
TRIFLUOROACETIC ACID C2HF3O2 TFAC F3ACETIC TRFACTAC
1,3,5-TRIFLUOROBENZENE C6H3F3 135FBZ
1,1,1-TRIFLUOROETHANE C2H3F3 R143 TFET 111FETHN C2H3F3
TRIFLUOROMETHANE CHF3 R23 CHF3 FLFORM FREON23

TRIMELLITIC ANHYDRIDE C9H4O5 TMLANHYD
2,4,6-TRIMETHYL PHENOL C9H12O 246TMPH 246TMPHL
TRIMETHYL PHOSPHATE C3H9O4P TMEPHOS
TRIMETHYL SILANE C3H10Si TMESI

TRIMETHYLALUMINUM C3H9Al TMALUM
TRIMETHYLAMINE C3H9N TMAM TMAMIN TRIMAMIN
TRIMETHYLGALLIUM C3H9Ga TMGALL
1,2,3-TRIMETHYLBENZENE C9H12 123Z 123MBENZ
2,2,3-TRIMETHYLBUTANE C7H16 223B 223MB

2,3,3-TRIMETHYL-1-BUTENE C7H14 TRTE TRIPTENE 233M1BTE
TRIMETHYLCHLOROSILANE C3H9ClSi TMECLSI
1-trans-3,5-TRIMETHYLCYCLOHEXANE C9H18 1T35TMCH
1,1,2-TRIMETHYLCYCLOPENTANE C8H16 112C 112MCP

1-cis-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 CMCP 1C2C3 1C2C3MCP
1-cis-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 CCCP 1C2C4 1C2C4MCP
1-cis-2-trans-3-TRIMETHYLCYCLOPENTANE C8H16 CTCP 1C2T3 1C2T3MCP
1-cis-2-trans-4-TRIMETHYLCYCLOPENTANE C8H16 CT4C 1C2T4 1C2T4MCP
1-trans-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 TCCP 1T2C3MCP

1-trans-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 TC4C 1T2C4MCP
3,3,5-TRIMETHYLHEPTANE C10H22 TMHP 335MHP
2,2,4-TRIMETHYLHEXANE C9H20 224H 224MHX

1,2,3-TRIMETHYLINDENE C12H14 123TMIND
TRIMETHYLOLPROPANE C6H14O3 TMLPROP HXGLYCRL

2,2,3-TRIMETHYLPENTANE C8H18 223P 223MP
2,2,4-TRIMETHYLPENTANE C8H18 224P 224MPN ISOOCTAN
2,3,3-TRIMETHYLPENTANE C8H18 233P 233MPN
2,2,4-TRIMETHYL-1,3-PENTANEDIOL C8H18O2 TMPDGLYC

2,4,4-TRIMETHYL-1-PENTENE C8H16 244TM1P
2,4,6-TRIMETHYLPYRIDINE C8H11N 246COL
1,3,5-TRINITROBENZENE C6H3N3O6 135TNBZ
2,4,6-TRINITROTOLUENE C7H5N3O6 TNT

TRIOXANE C3H6O3 TRIOXANE TRIOXIN
TRIPHENYL PHOSPHATE C18H15O4P TPHPHOS
1,1,2-TRIPHENYLETHANE C20H18 TPHET
TRIPHENYLETHYLENE C20H16 TRIPHET
TRIPHENYLMETHANE C19H16 TRIPHM

TRIPHENYLPHOSPHINE C18H15P TPHPHSPN
TRIPHENYLPHOSPHINE OXIDE C18H15OP TPHPHOX
TRIPROPYLAMINE C9H21N TRPAMINE
TRIPROPYLENE GLYCOL C9H20O4 TPG
TRIPROPYLENEGLYCOL MONOMETHYL ETHER C10H22O4 TPGME

TRISODIUM PHOSPHATE Na3O4P TNAPHOS
1-UNDECANAL C11H22O C11ALD
n-UNDECANE C11H24 UNDC UNDECANE NC11
UNDECANOIC ACID C11H22O2 C11ACID UNDCNOIC
1-UNDECANOL C11H24O UNDECNOL

1-UNDECENE C11H22 UND1 1UNDECEN
UNDECYL MERCAPTAN C11H24S C11SH
UNDECYLAMINE C11H25N C11AMINE
n-UNDECYLBENZENE C17H28 C11BZ

URANIUM HEXAFLUORIDE F6U UF6
UREA CH4N2O UREA
VALERALDEHYDE C5H10O VALH VLRALD VALRALD
VALERIC ACID C5H10O2 HVAL HOVA VALRIC VALRACID
gamma-VALEROLACTONE C5H8O2 GAMVLAC
VALERONITRILE C5H9N VALNITRL

VANADIUM V VANADIUM
VANADIUM OXYTRICHLORIDE Cl3OV VOCL3
VANADIUM TETRACHLORIDE Cl4V VCL4
VANILLIN C8H8O3 VANILLIN
VINYL ACETATE C4H6O2 VACT VACTAT VA

VINYL BROMIDE C2H3Br VINYLBR
VINYL CHLORIDE C2H3Cl VCL VINYLCL VCM
VINYL FLUORIDE C2H3F VFL C2H3F VFLUORID
VINYL FORMATE C3H4O2 VFOR VFORMAT VFO
VINYL PROPIONATE C5H8O2 VPROPNAT VPNAT

VINYLACETONITRILE C4H5N ALCN ALLCND ALCYANID
VINYLACETYLENE C4H4 VAC VACETYLN
VINYLCYCLOHEXENE C8H12 VCHE VCHXEN
VINYLNORBORNENE C9H12 VINORBOR
WATER H2O H2O WATER H20

XENON Xe XE XENON
m-XYLENE C8H10 MXYL MXYLENE
o-XYLENE C8H10 OXYL OXYLENE
p-XYLENE C8H10 PXYL PXYLENE
2,3-XYLENOL C8H10O 23XC 23XYLNOL 23XYLNAC


ZINC Zn ZINC
ZINC OXIDE OZn ZNO
ZINC SULFATE O4SZn ZNSO4
DOWTHERM is a trademark of The Dow Chemical Company.

DOWFROST is a trademark of The Dow Chemical Company.
FREON is a registered trademark of E.I. duPont de Nemours & Co., Inc.
GENETRON is a registered trademark of the General Chemicals Division of Allied Chemical Corporation.
ISOTRON is a registered trademark of Pennwalt Chemical Corporation
THERMINOL is a registered trademark of Monsanto Company.
UCON is a registered trademark of Union Carbide Corporation.


1.5 Pure Component Library
Master List--Formula Sort
SILVER Ag SILVER
ALUMINUM Al AL ALUMINM
ALUMINUM TRIBROMIDE AlBr3 ALBR3
ALUMINUM CHLORIDE AlCl3 ALCL3
ALUMINUM HYDROXIDE AlH3O3 ALHYDRO
ALUMINUM PHOSPHATE (ORTHO) AlO4P ALPO4

ALUMINUM OXIDE Al2O3 ALOXIDE
ALUMINUM SULFATE Al2O12S3 ALSULFAT
ARGON Ar AR ARGON A
ARSENIC As ARSENIC
ARSENIC TRIOXIDE As2O3 ASTO

ARSINE AsH3 ARSINE
BERYLLIUM Be BERYL
BORON TRICHLORIDE BCl3 BCL3 BORNTRCL
BORON TRIFLUORIDE BF3 BF3
BORIC ACID BH3O3 BORICACD

BISMUTH Bi BISMUTH
SODIUM PERBORATE BNaO3 NAPBORAT
DIBORANE B2H6 B2H6 DIBORAN
BORAX B4H20Na2O17 BORAX
POTASSIUM BROMIDE BrK KBR

SODIUM BROMIDE BrNa NABR
BROMINE Br2 BR2 BROMINE
CARBON C CARBON
BARIUM CARBONATE CBaO3 BACO3
BROMOCHLORODIFLUOROMETHANE CBrClF2 R12B1 BCF2M HAL1211 BRCLF2C1

BROMOTRICHLOROMETHANE CBrCl3 BRTRICLM
BROMOTRIFLUOROMETHANE CBrF3 TFBR R13B1 H1301 CF3BR
DIBROMODIFLUOROMETHANE CBr2F2 12B2 CBR2F2 DBDFM
CALCIUM CARBONATE CCaO3 CACO3
CHLOROTRIFLUOROMETHANE CClF3 R13 F13 CLTFMTHN CCLF3

CYANOGEN CHLORIDE CClN CNCL CYANOCL
DICHLORODIFLUOROMETHANE CCl2F2 R12 F12 DCLDFMTH CCL2F2
PHOSGENE CCl2O PHOS CCL2O PHOSGENE
TRICHLOROFLUOROMETHANE CCl3F R11 CCL3F TCLFMTHN TCFM
CARBON TETRACHLORIDE CCl4 CCL4 R10 F10 CARBNTET

DEUTEROMETHANE CD4 CD4 DMETHANE
CARBONYL FLUORIDE CF2O CF2O CRBNYLFL
CARBON TETRAFLUORIDE CF4 R14 F14 CF4 CARTETF
TRIBROMOMETHANE CHBr3 BROMFORM
CHLORODIFLUOROMETHANE CHClF2 R22 F22 CLDFMTHN I22

DICHLOROFLUOROMETHANE CHCl2F R21 CL2F DCLFMTHM CHCL2F
CHLOROFORM CHCl3 CLFR CHCL3 CHLOROFM
TRIFLUOROMETHANE CHF3 R23 CHF3 FLFORM FREON23
HYDROGEN CYANIDE CHN HCN HYCYANID

February 1997 Library Formula Sort 51
SODIUM FORMATE CHNaO2 NAFORM
SODIUM BICARBONATE CHNaO3 NAHCO3
BROMOCHLOROMETHANE CH2BrCl BRCLM
DIBROMOMETHANE CH2Br2 DBRM DBRMETHN
DICHLOROMETHANE CH2Cl2 CL2M DCLMETHN
CHLOROFLUOROMETHANE CH2ClF R31, F31

DIFLUOROMETHANE CH2F2 DIFM
DIIODOMETHANE CH2I2 DIIM DIIMETHN CH2I2
FORMALDEHYDE CH2O FOH FRALD FORMALD
FORMIC ACID CH2O2 HFOR FORMIC FORMACID HCOOH
METHYL BROMIDE CH3Br MEBR CH3BR MBROMID

METHYL CHLORIDE CH3Cl MECL CH3CL CLMETHN
METHYL TRICHLOROSILANE CH3Cl3Si METCLSI
METHYL FLUORIDE CH3F MEFL R41 MFLUORID CH3F
METHYL IODIDE CH3I CH3I METHIOD IMETHAN
FORMAMIDE CH3NO FRMD FRMAMD FORMAMID

NITROMETHANE CH3NO2 NTRM CH3NO2 NOMETHAN
METHANE CH4 METHANE CH4 METH C1
METHYL DICHLOROSILANE CH4Cl2Si MEDCLSI
UREA CH4N2O UREA
THIOUREA CH4N2S THIOUREA

METHANOL CH4O METHANOL MA MEOH METHALC
METHANESULFONIC ACID CH4O3S MESULON
METHYL MERCAPTAN CH4S CH4S MMRCAPTN METHIOL MMCAPT
METHYL CHLOROSILANE CH5ClSi MECLSI
METHYLAMINE CH5N MAMN MAMINE

METHYL SILANE CH6Si MESIL
POTASSIUM CARBONATE CK2O3 K2CO3
SODIUM CYANIDE CNNa NACN
TETRANITROMETHANE CN4O8 TETNITME
SODIUM CARBONATE CNa2O3 NA2CO3

CARBON MONOXIDE CO CO CRBMOXD C0
CARBONYL SULFIDE COS COS CRBLSULF
CARBON DIOXIDE CO2 CO2 CRBDIOXD C02
CARBON DISULFIDE CS2 CS2 CRBDSULF
SILICON CARBIDE CSi SILCARB

BROMOTRIFLUOROETHYLENE C2BrF3 BRTFETE CBRF3
1,2-DIBROMOCHLOROTRIFLUOROETHANE C2Br2ClF3 DBCLTRFE
1,2-DIBROMOTETRAFLUOROETHANE C2Br2F4 R114B2 F114B2 12DBRTFE
CHLOROTRIFLUOROETHYLENE C2ClF3 CLTFETE C2CLF3
CHLOROPENTAFLUOROETHANE C2ClF5 R115 F115 CLF5 CLONFETH

1,1-DICHLOROTETRAFLUOROETHANE C2Cl2F4 11TF CL2C2F4 11CLTFET
1,2-DICHLOROTETRAFLUOROETHANE C2Cl2F4 R114 12CLETFET C2CL2F4 I114
1,1,2-TRICHLOROTRIFLUOROETHANE C2Cl3F3 R113 TCTF FREON113 UCON113
TETRACHLOROETHYLENE C2Cl4 PCEE C2CL4 TECLETHE
1,1,2,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 R112 C2CL4F2 TCLDFETH TCDF
1,1,1,2-TETRACHLORODIFLUOROETHANE C2Cl4F2 1112TCDF

TRICHLOROACETYL CHLORIDE C2Cl4O TCLACTCL
HEXACHLOROETHANE C2Cl6 PCET C2CL6 HXCLETHN
TETRAFLUOROETHYLENE C2F4 C2F4 PFETHENE PFEE
HEXAFLUOROETHANE C2F6 R116 F116 PFETHANE C2F6

52 Library Formula Sort February 1997
HALOTHANE C2HBrClF3 HALO HALOTHAN
2-CHLORO-1,1-DIFLUOROETHYLENE C2HClF2 2CL11DFE C2HCLF2
1,1-DICHLORO-2,2,2-TRIFLUOROETHANE C2HCl2F3 11DCLTFE
1,2-DICHLORO-1,1,2-TRIFLUOROETHANE C2HCl2F3 HFC123A
2-CHLORO-1,1,1,2-TETRAFLUOROETHANE C2HClF4 HFC124
TRICHLOROETHYLENE C2HCl3 TCEE C2HCL3 TCLETHLN

DICHLOROACETYL CHLORIDE C2HCl3O DCLACTCL
TRICHLOROACETALDEHYDE C2HCl3O CLAC C2HCL3O CHLORAL
TRICHLOROACETIC ACID C2HCl3O2 TCLACETI
PENTACHLOROETHANE C2HCl5 PNCE C2HCL5 PNCLETHN
TRIFLUOROACETIC ACID C2HF3O2 TFAC F3ACETIC TRFACTAC

PENTAFLUOROETHANE C2HF5 PENTFLET
ACETYLENE C2H2 ACTL ACETYLN ETHYNE C2H2
1,1,2,2-TETRABROMOETHANE C2H2Br4 1122TBRE
1-CHLORO-2,2,2-TRIFLUOROETHANE C2H2ClF3 CLTRFETH
trans-1,2-DICHLOROETHYLENE C2H2Cl2 12TE 12DCLETT

1,1-DICHLOROETHYLENE C2H2Cl2 11CE 11DCLETE
cis-1,2-DICHLOROETHYLENE C2H2Cl2 CE12 12DCLETC
CHLOROACETYL CHLORIDE C2H2Cl2O CLACCL
DICHLOROACETALDEHYDE C2H2Cl2O DCLACEAL
DICHLOROACETIC ACID C2H2Cl2O2 DCLACETA

1,1,1-TRICHLOROFLUOROETHANE C2H2Cl3F TCLFETH
1,1,1,2-TETRACHLOROETHANE C2H2Cl4 TECE C2H2CL4 1112CLET
1,1,2,2-TETRACHLOROETHANE C2H2Cl4 ETEC H2C2CL4 1122CLET
1,1-DIFLUOROETHYLENE C2H2F2 G150 CH2F2 11DFLETE F150
1,1,1,2-TETRAFLUOROETHANE C2H2F4 TFETH

1,1,2,2-TETRAFLUOROETHANE C2H2F4 R134
KETENE C2H2O KETN KETENE
GLYOXAL C2H2O2 GLXL GLYXAL GLYOXAL
OXALIC ACID C2H2O4 OXALICAC
VINYL BROMIDE C2H3Br VINYLBR

1,1,2-TRIBROMOETHANE C2H3Br3 112TRBRE
VINYL CHLORIDE C2H3Cl VCL VINYLCL VCM
1-CHLORO-1,1-DIFLUOROETHANE C2H3ClF2 CFFE R142B C2H3CLF2 CLDFET
1,1-DICHLORO-1-FLUOROETHANE C2H3Cl2F R141B
ACETYL CHLORIDE C2H3ClO ACCL C2H3CLO ACTLCHLR

CHLOROACETALDEHYDE C2H3ClO CLACETAL
CHLOROACETIC ACID C2H3ClO2 CLACETIC
METHYL CHLOROFORMATE C2H3ClO2 MECLFORM
1,1,2-TRICHLOROETHANE C2H3Cl3 TCLE H3C2CL3 112TCLET
1,1,1-TRICHLOROETHANE C2H3Cl3 1TCE CL3C2H3 111TCLET

VINYL FLUORIDE C2H3F VFL C2H3F VFLUORID
1,1,1-TRIFLUOROETHANE C2H3F3 R143 TFET 111FETHN C2H3F3
POTASSIUM ACETATE C2H3KO2 KACETATE
ACETONITRILE C2H3N ACEN ACETNTRL CH3CN
HYDROXYACETONITRILE C2H3NO GLYCNITR

METHYL ISOCYANATE C2H3NO MICT CH3NCO MISOCYNT
ETHYLENE C2H4 ETLN ETHYLENE ETHENE
1,2-DIBROMOETHANE C2H4Br2 EDBR 12DBRE C2H4BR2
1,1-DIBROMOETHANE C2H4Br2 11DBRME

1,1-DICHLOROETHANE C2H4Cl2 11C2 11DCLETH
1,2-DICHLOROETHANE C2H4Cl2 12CE EDC 12DCLETH
BIS(CHLOROMETHYL)ETHER C2H4Cl2O BISCLETR
1,2-DIFLUOROETHANE C2H4F2 12DFETHN
1,1-DIFLUOROETHANE C2H4F2 11F2 G152A R152A 11DFETHN
AMINOACETONITRILE C2H4N2 CYMEAM
ETHYLENE GLYCOL DINITRATE C2H4N2O6 EGDNIT

DICYANDIAMIDE C2H4N4 DCYANAM
ACETALDEHYDE C2H4O ACH ACTALD ACETALD
ETHYLENE OXIDE C2H4O EO EOXIDE ETOX
ACETIC ACID C2H4O2 HAC ACETIC ACETACID HOAC
METHYL FORMATE C2H4O2 MFOR MEOFO MFORMAT

THIOGLYCOLIC ACID C2H4O2S THIOHOAC
PERACETIC ACID C2H4O3 HPER HOPERAC PERACID
GLYCOLIC ACID C2H4O3 GLYCOLAC
THIACYCLOPROPANE C2H4S THIIRANE
BROMOETHANE C2H5Br ETBR C2H5BR EBROMID

ETHYL CHLORIDE C2H5Cl CLE CLETHANE
2-CHLOROETHANOL C2H5ClO CLEA CLETOH
CHLOROMETHYL METHYL ETHER C2H5ClO CMME
ETHYL FLUORIDE C2H5F ETFL EFLUORID
ETHYL IODIDE C2H5I EIOD

ETHYLENEIMINE C2H5N ENIM ETHNIMIN
N-METHYLFORMAMIDE C2H5NO NMF
ACETAMIDE C2H5NO ACTAMIDE
NITROETHANE C2H5NO2 NTRETH
GLYCINE C2H5NO2 GLYCINE

ETHANE C2H6 ETHANE ETHN C2
DIMETHYLALUMINUM CHLORIDE C2H6AlCl DMEALCL
DIMETHYLDICHLOROSILANE C2H6Cl2Si DMDCLSI
ETHANOL C2H6O ETHANOL ETOH EA EHXAALC
DIMETHYL ETHER C2H6O DME DMETHER ME

DIMETHYL SULFOXIDE C2H6OS DMSO
2-MERCAPTOETHANOL C2H6OS 2MERETOH
ETHYLENE GLYCOL C2H6O2 EG ETLNGLYC DOWTSR1
DIMETHYL SULFATE C2H6O4S DMESULF
ETHYL MERCAPTAN C2H6S ETSH ETHIOL EMCAPT

DIMETHYL SULFIDE C2H6S DMS C2H6S DMSULFID
DIMETHYL DISULFIDE C2H6S2 DMDS DMDIS DMDSULF
1,2-ETHANEDITHIOL C2H6S2 12EDTHIO
ETHYLAMINE C2H7N EAMN EAMINE
DIMETHYLAMINE C2H7N DMAM DMAMIN DMAMINE

MONOETHANOLAMINE C2H7NO MEA ETNLAMIN DMEA MEAH
AMMONIUM ACETATE C2H7NO2 AMACET
ETHYLENEDIAMINE C2H8N2 ENDM ETLNDAM ETLDAMIN
AMMONIUM OXALATE C2H8N2O4 AMOXALT
1,2-ETHANE DIPHOSPHONIC ACID C2H8O6P2 DC2DPHAC

DIMETHYL SILANE C2H8Si DMESI
CYANOGEN C2N2 CNCN CYANOGEN
1,3-DICHLOROHEXAFLUOROPROPANE C3Cl2F6 R216CA
CYANURIC CHLORIDE C3Cl3N3 CYANURCL

HEXAFLUOROPROPYLENE C3F6 C3F6 PFPRLN
HEXAFLUOROACETONE C3F6O PFDMK C3F6O
OCTAFLUOROPROPANE C3F8 PFC3 PFPROPAN
MALONONITRILE C3H2N2 MALONTRL
PROPARGYL CHLORIDE C3H3Cl PPARCL
1,1,1,2,2-PENTAFLUOROPROPANE C3H3F5 R245

ACRYLONITRILE C3H3N ACRN ACRYNTRL
OXAZOLE C3H3NO OAZL OXAZOL OXAZOLE
THIAZOLE C3H3NS THIA THIAZL THIAZOLE
METHYLACETYLENE C3H4 PRPY PROPYNE MACETYLN
PROPADIENE C3H4 ALEN ALLENE PROPDIEN
2,3-DICHLOROPROPENE C3H4Cl2 23PE

1,3-DICHLOROPROPENE C3H4Cl2 13PE 13CLPE 13DCLPRE
PROPARGYL ALCOHOL C3H4O PRPGLALC
ACROLEIN C3H4O ACRH ACROLN ACROLEIN
VINYL FORMATE C3H4O2 VFOR VFORMAT VFO
ACRYLIC ACID C3H4O2 HACR ACRYLIC ACRLACID ACRA

beta-PROPIOLACTONE C3H4O2 PRLC BPRPLCTN
ETHYLENE CARBONATE C3H4O3 ETLNCARB 13DIO2ON
PYRUVIC ACID C3H4O3 PYRUVIC
MALONIC ACID C3H4O4 MALONIC
3-CHLOROPROPENE C3H5Cl ACL ALLYLCL

2-CHLOROPROPENE C3H5Cl 2CPE 2CLPRPEN
alpha-EPICHLOROHYDRIN C3H5ClO EPCH 1CL23EPP
ETHYL CHLOROFORMATE C3H5ClO2 ETCLFORM
METHYL CHLOROACETATE C3H5ClO2 MCLA MECLACET
1,2,3-TRICHLOROPROPANE C3H5Cl3 TCPR C3H5CL3 123CLPRP

PROPIONITRILE C3H5N PRNT PRPNITRL
LACTONITRILE C3H5NO LCNL LACNITRL
HYDRACRYLONITRILE C3H5NO HYAN HYDACRNI
ACRYLAMIDE C3H5NO ACRYAMDI 2PROAMD
NITROGLYCERINE C3H5N3O9 NITRGLYC

CYCLOPROPANE C3H6 CYPR CYPROPAN CYC3
PROPYLENE C3H6 PRLN PROPYLEN PRPYLN PROPENE
1,2-DICHLOROPROPANE C3H6Cl2 12PR 12CLPR 12DCLPRP

2,3-DICHLOROPROPYL ALCOHOL C3H6Cl2O CLPA 23CLPA 23CLPALC
MELAMINE C3H6N6 MELAMINE
1,2-PROPYLENE OXIDE C3H6O PO PROXID PRO
ACETONE C3H6O DMK ACETONE
METHYL VINYL ETHER C3H6O VME VMETHER

ALLYL ALCOHOL C3H6O AA ALLYLALC
n-PROPIONALDEHYDE C3H6O PRH PRPALD PROPALD
1,3-PROPYLENE OXIDE C3H6O 13PO 13PROXID OXETANE TRMEOXID
METHYL ACETATE C3H6O2 MEAC MACTAT
ETHYL FORMATE C3H6O2 ETFO EFORMAT

PROPIONIC ACID C3H6O2 HPRP PRPIONIC PROPACID HOPR
ACETOL C3H6O2 ACETOL
2,3-EPOXY-1-PROPANOL C3H6O2 GLYCIDE
3-MERCAPTOPROPIONIC ACID C3H6O2S MERPRO

DIMETHYL CARBONATE C3H6O3 DMCARB
TRIOXANE C3H6O3 TRIOXANE TRIOXIN
LACTIC ACID C3H6O3 HLAC HOLAC LACTIC LACACID
METHOXYACETIC ACID C3H6O3 METOXYAC

n-PROPYL CHLORIDE C3H7Cl 1CLP 1CLPRP
ISOPROPYL CHLORIDE C3H7Cl 2CLP 2CLPRP
n-PROPYL IODIDE C3H7I 1IPRPAN
ISOPROPYL IODIDE C3H7I 2IPRPAN

PROPYLENEIMINE C3H7N PROPINM
ALLYLAMINE C3H7N ALLAMINE
N-METHYLACETAMIDE C3H7NO NMAMIDE
N,N-DIMETHYLFORMAMIDE C3H7NO DMF DMFAMID
2-NITROPROPANE C3H7NO2 2NIP C3H7NO2 2NOPRPAN

1-NITROPROPANE C3H7NO2 1NTRPR
PROPANE C3H8 PROPANE PROP C3
n-PROPANOL C3H8O PROPANOL NPRA PRPLALC PROH
METHYL ETHYL ETHER C3H8O MEE MEETHER
ISOPROPANOL C3H8O IPA IPROPNOL 2PROPNOL IPRPALC

METHYLAL C3H8O2 DMMN METHYLAL DMXMETHN
1,2-PROPYLENE GLYCOL C3H8O2 12PG PG PRPLNGLY 12PROPDI
1,3-PROPYLENE GLYCOL C3H8O2 13PG 13PRDIOL
2-METHOXYETHANOL C3H8O2 MXEA 2MXEA 2MXETHNL
GLYCEROL C3H8O3 GLOL GLYCEROL GLYCERIN

2-PROPANETHIOL C3H8S PR1THIOL
n-PROPYLMERCAPTAN C3H8S PR2THIOL
METHYL ETHYL SULFIDE C3H8S MESD MESULFID
TRIMETHYLALUMINUM C3H9Al TMALUM
TRIMETHYLGALLIUM C3H9Ga TMGALL

TRIMETHYLCHLOROSILANE C3H9ClSi TMECLSI
ISOPROPYLAMINE C3H9N IPAM IPRAMIN IPRAMINE
TRIMETHYLAMINE C3H9N TMAM TMAMIN TRIMAMIN
n-PROPYLAMINE C3H9N NPAM PRAMIN PRAMINE
METHYL ETHANOLAMINE C3H9NO MEETAM

1-AMINO-2-PROPANOL C3H9NO IPAA 1AM2PRP
3-AMINO-1-PROPANOL C3H9NO PRAA NPRAAM 3AM1PRP
TRIMETHYL PHOSPHATE C3H9O4P TMEPHOS
1,2-PROPANEDIAMINE C3H10N2 12PRODAM
TRIMETHYL SILANE C3H10Si TMESI

1,2-DICHLOROHEXAFLUOROCYCLOBUTANE C4Cl2F6 12DCHFCB
TETRACHLOROTHIOPHENE C4Cl4S TCLTHIO
HEXACHLORO-1,3-BUTADIENE C4Cl6 PCBD C4CL6 HXCL13BD
OCTAFLUOROCYCLOBUTANE C4F8 R318 C318 PFCYBUTN
OCTAFLUORO-2-BUTENE C4F8 OFC4 PFBUTEN

DECAFLUOROBUTANE C4F10 PFC4 PFBUTAN DFBUTAN
MALEIC ANHYDRIDE C4H2O3 MANH MALEANHD MANHYD
VINYLACETYLENE C4H4 VAC VACETYLN
2,3-DICHLORO-1,3-BUTADIENE C4H4Cl2 23CD 23DCL13B
SUCCINONITRILE C4H4N2 C4NT ETCYANID SUCCINIT

FURAN C4H4O FRAN FURAN
DIKETENE C4H4O2 DIKT DIKETENE
SUCCINIC ANHYDRIDE C4H4O3 SUCAND C4DOAND
MALEIC ACID C4H4O4 HOMA MALEACID MALEIC

FUMARIC ACID C4H4O4 HOFU FUMACID FUMARIC
THIOPHENE C4H4S THIO C4H4S THIOPHEN
1-CHLORO-1,3-BUTADIENE C4H5Cl CLBD 1CLBD 1CL13BD
CHLOROPRENE C4H5Cl 2BD 2CLBD 2CL13BD
2,3,4-TRICHLOROBUTENE-1 C4H5Cl3 TCBE C4H5CL3 234TCLB1
VINYLACETONITRILE C4H5N ALCN ALLCND ALCYANID

trans-CROTONITRILE C4H5N CRTN TCRONTRL
METHACRYLONITRILE C4H5N MACRLNIT
cis-CROTONITRILE C4H5N CCTRN
PYRROLE C4H5N PYRR PYRROLE
2,2’-IMINOBIS-ACETONITRILE C4H5N3 DENITRAM

ACROLEIN CYANOHYDRIN C4H5NO CRCN ACRLCN ACROLNCN
METHYL CYANOACETATE C4H5NO2 MECYAC
DIMETHYLACETYLENE C4H6 BTY2 DMACETLN 2BUTYNE
1,2-BUTADIENE C4H6 12BD 12BUTD
1,3-BUTADIENE C4H6 13BD 13BUTD BIVINYL

ETHYLACETYLENE C4H6 BTY1 EACETYLN 1BUTYNE
3,4-DICHLORO-1-BUTENE C4H6Cl2 34CE 34DCLBE1
1,4-DICHLORO-cis-2-BUTENE C4H6Cl2 14CC

2,5-DIHYDROFURAN C4H6O 25DHYFUR
trans-CROTONALDEHYDE C4H6O CRTA CRTALD CROTALD
METHACROLEIN C4H6O MACR MACRLN MACROLN
DIVINYL ETHER C4H6O VNET VINETH VIETHER
gamma-BUTYROLACTONE C4H6O2 GBLAC GBUTRLAC

2-BUTYNE-1,4-DIOL C4H6O2 2BTYDIO
METHACRYLIC ACID C4H6O2 HOME MEACRIC
VINYL ACETATE C4H6O2 VACT VACTAT VA
trans-CROTONIC ACID C4H6O2 HOTC TCROTIC 2BUTEIC
cis-CROTONIC ACID C4H6O2 HOCC CCROTIC

METHYL ACRYLATE C4H6O2 MACA MEACA MACRYLAT
SULFOLENE C4H6O2S SULFLENE
ACETIC ANHYDRIDE C4H6O3 AC2O ACETANHD

DIMETHYL OXALATE C4H6O4 DMOT DMOXLAT
SUCCINIC ACID C4H6O4 HSUC SUCCINIC SUCCNAC HOSC
MALIC ACID C4H6O5 MALIC
DIGLYCOLIC ACID C4H6O5 DIGLYCOL
TARTARIC ACID C4H6O6 TARTARIC

3-CHLOROBUTENE-1 C4H7Cl 3BE1 3CLBUTE1
1-CHLOROBUTENE-2(CIS) C4H7Cl 1BEC 1CLB2CIS
ETHYLCHLOROACETATE C4H7ClO2 ETCLACET
DIMETHYLCHLOROSILANE C2H7ClSi DMCLSI
ISOBUTYRONITRILE C4H7N 2MPRNIT

n-BUTYRONITRILE C4H7N BUTR BNITRILE
2-PYRROLIDONE C4H7NO 2PYRO LACTAM
2-METHACRYLAMIDE C4H7NO 2MEAMIDE
ACETONE CYANOHYDRIN C4H7NO ACCN ACTONCN
3-METHOXYPROPIONITRILE C4H7NO 3MOXYNIT

1-BUTENE C4H8 BUT1 1BUTENE
METHYLCYCLOPROPANE C4H8 MCYP MCYPRPAN
CYCLOBUTANE C4H8 CYBU CYCBUTAN
cis-2-BUTENE C4H8 BTC2 C2BUTENE

ISOBUTENE C4H8 IBTE ISOBUTEN IBUTENE
trans-2-BUTENE C4H8 BTT2 T2BUTENE
n-BUTYRALDEHYDE C4H8O BALD BUTRALD BUH

ETHYL VINYL ETHER C4H8O VEE VEETHER
1,2-EPOXYBUTANE C4H8O 1BTO 12EPC4
TETRAHYDROFURAN C4H8O THF TEHFURAN
ISOBUTYRALDEHYDE C4H8O IBUH IBALD IBUTALD
METHYL ETHYL KETONE C4H8O MEK 2BUTANON

n-BUTYRIC ACID C4H8O2 HBTR BUTYRIC BUTRACID HOBU
cis-2-BUTENE-1,4-DIOL C4H8O2 C2BTDIOL CC4DI
ACETALDOL C4H8O2 ACETALDL
trans-2-BUTENE-1,4-DIOL C4H8O2 T2BTDIOL TC4DI
ETHYL ACETATE C4H8O2 EOAC ETOAC EACTAT

ISOBUTYRIC ACID C4H8O2 HIBU IBUTYRIC IBUTACID HOIBUT
METHYL PROPIONATE C4H8O2 MOPR MEOPR MPRPNAT
n-PROPYL FORMATE C4H8O2 PRFO PROFO PRFORMAT
1,4-DIOXANE C4H8O2 DOXN 14DIOXAN
1,3-DIOXANE C4H8O2 13DIOXAN

4-HYDROXYBUTYRALDEHYDE C4H8O2 GMOXBALD
3-HYDROXY-2-METHYL PROPIONALDEHYDE C4H8O2 BHISBALD
SULFOLANE C4H8O2S SULFOLAN SULFLN
METHYL LACTATE C4H8O3 MLACTATE
TETRAHYDROTHIOPHENE C4H8S THTHIOPH

tert-BUTYL CHLORIDE C4H9Cl TBCL TERBUCL
sec-BUTYL CHLORIDE C4H9Cl 2CLB 2CLBUTAN
n-BUTYL CHLORIDE C4H9Cl 1CLB 1CLBUTAN

ISOBUTYL CHLORIDE C4H9Cl ISOBUTCL
PYRROLIDINE C4H9N PYRO PYROLIDN
N,N-DIMETHYLACETAMIDE C4H9NO DIMA NNDMA

MORPHOLINE C4H9NO MRPN MRPHLN MORPHOLN MORPH
1-NITROBUTANE C4H9NO2 1NTRBU
n-BUTANE C4H10 BUTANE BUTN NC4 NBUTANE
ISOBUTANE C4H10 IC4 ISOBUTAN IBUTANE 2MPR
PIPERAZINE C4H10N2 PPAZ PIPRAZIN DETLNDIA

ISOBUTANOL C4H10O IBA IBUOH IBUTALC IBUTANOL
n-BUTANOL C4H10O NBA BUTANOL BUTLALC BUOH
METHYL PROPYL ETHER C4H10O MPE
METHYL ISOPROPYL ETHER C4H10O MIPE
DIETHYL ETHER C4H10O DEE EETHER ET2O

sec-BUTANOL C4H10O SBA SBUTANOL SBUTALC SBUOH
tert-BUTANOL C4H10O TBA TBUTANOL TBUTALC TBUOH
ETHYLTHIOETHANOL C4H10OS ETHIOET
DIMERCAPTOETHYL ETHER C4H10OS2 DMERETR

1,2-DIMETHOXYETHANE C4H10O2 DMEN EGDME 12DMXETH

2-ETHOXYETHANOL C4H10O2 EXEA 2EXETHNL CELSLV 2EXEALC
t-BUTYL HYDROPEROXIDE C4H10O2 TBUTHYPR
2-METHYL-1,3-PROPANEDIOL C4H10O2 2M13PD
PROPYLENE GLYCOL MONOMETHYL ETHER C4H10O2 PGMMETH
2-METHOXY PROPANOL-1 C4H10O2 MOXYPROH
THIODIGLYCOL C4H10O2S THDGLYCL

DIETHYLENE GLYCOL C4H10O3 DEG DEGLYCOL
DIETHYL SULFITE C4H10O3S DESULFIT
DIETHYL SULFATE C4H10O4S DETDSUFT
ISOBUTYL MERCAPTAN C4H10S IBSH
tert-BUTYL MERCAPTAN C4H10S 2MPR2THL

DIETHYL SULFIDE C4H10S DES C4H10S DESULFID
n-BUTYL MERCAPTAN C4H10S BU1THIOL
sec-BUTYL MERCAPTAN C4H10S 2MPR1THL
METHYL-n-PROPYL SULFIDE C4H10S MPSULFD
DIETHYL DISULFIDE C4H10S2 DEDS DEDSULFD

tert-BUTYLAMINE C4H11N TBTAMINE
ISOBUTYLAMINE C4H11N IBAM IBAMIN IBAMINE
DIETHYLAMINE C4H11N DEAM DEAMIN DEAMN
n-BUTYLAMINE C4H11N BAMN BUAMIN
sec-BUTYLAMINE C4H11N SBTAMINE

N-METHYLPYRROLIDINE C4H11N NMPYRDIN
DIMETHYLETHANOLAMINE C4H11NO DMEETAM
2-AMINOETHOXYETHANOL C4H11NO2 DGA DIGLYCAM DDGA DGAH
DIETHANOLAMINE C4H11NO2 DEA DDEA DETHNLAM DEAH
1,4-AMINO-1-BUTANOL C4H12N2O AEEA AEEAM AEETHNLA

N-AMINOETHYL ETHANOLAMINE C4H12N2O AMETEA
DIMETHYLDIMETHOXYSILANE C4H12O2Si DMMOS
TETRAMETHYLSILANE C4H12Si TEMSILAN
DIETHYLENE TRIAMINE C4H13N3 DETM DETRAM DETLNTRA
HEXACHLOROCYCLOPENTADIENE C5Cl6 HXCLCPD

PERFLUOROPENTANE C5F12 PFPENTAN
2-CHLOROPYRIDINE C5H4ClN 2CLPYRD
FURFURAL C5H4O2 FALD FURAL FURFURAL 2FRALD
1-CYANOBUTADIENE C5H5N CNBD 1CNBUTD
PYRIDINE C5H5N PYRI PYRIDINE

CYCLOPENTADIENE C5H6 CD13 13CPD
2-METHYL-1-BUTENE-3-YNE C5H6 2M1B3YNE
GLUTARONITRILE C5H6N2 GLUTNTRL

FURFURYL ALCOHOL C5H6O2 2HMF FUROH
GLUTARIC ANHYDRIDE C5H6O3 GLUAN
CITRACONIC ACID C5H6O4 CITRONIC
ITACONIC ACID C5H6O4 ITACONIC

N-METHYLPYRROLE C5H7N NMPYROLE
ETHYL CYANOACETATE C5H7NO2 ETCYNAC
trans-1,3-PENTADIENE C5H8 TPND T13PND
2,3-PENTADIENE C5H8 23PD

1-PENTYNE C5H8 PTY1 1PENTYNE
3-METHYL-1-BUTYNE C5H8 3M1BTYNE

CYCLOPENTENE C5H8 CPE CYCPNTE
3-METHYL-1,2-BUTADIENE C5H8 M12B 3M12BD
ISOPRENE C5H8 IPRN ISOPRENE
cis-1,3-PENTADIENE C5H8 PPLN PIPRYLEN C13PND
2-PENTYNE C5H8 PTY2
MONOSODIUM GLUTAMATE C5H8NNaO4 MSG
PENTAERYTHRITOL TETRANITRATE C5H8N4O12 PETHTNTR

METHYL ISOPROPENYL KETONE C5H8O MIPP MIPPKET
ETHYLIDENE ACETONE C5H8O MPPK ETIDDMK
CYCLOPENTANONE C5H8O CPTN CYPNTNON
3-ETHYL ACROLEIN C5H8O 3ECR EACRLN 3EACROLN
ACETYLACETONE C5H8O2 ADMK ACTACTON

ETHYL ACRYLATE C5H8O2 EACR ETACA EACRLAT
ALLYL ACETATE C5H8O2 AACETAT
METHYL METHACRYLATE C5H8O2 MMAC MEMEACA MMACRLAT
VINYL PROPIONATE C5H8O2 VPROPNAT VPNAT
ISOPROPENYL ACETATE C5H8O2 IPPA IPRPOAC IPPACTAT

GLUTARALDEHYDE C5H8O2 GLUTALD
gamma-VALEROLACTONE C5H8O2 GAMVLAC
METHYL ACETOACETATE C5H8O3 MEACACT
LEVULINIC ACID C5H8O3 HLEV LEVULNIC LEVULAC HOLEV
2-HYDROXYETHYL ACRYLATE C5H8O3 2HYACRL

GLUTARIC ACID C5H8O4 HGLT GLUTARIC GLTRACID HOGLT
1,2,3-TRICHLORO-2-METHYLBUTANE C5H9Cl3 TCMB C5H9CL3 123CL2MB
VALERONITRILE C5H9N VALNITRL

n-BUTYL ISOCYANATE C5H9NO BUISOCY
N-METHYL-2-PYRROLIDONE C5H9NO NMP M2P 1M2PYRLD
L-GLUTAMIC ACID C5H9NO4 GLUTAMIC
N-METHYLTHIOPYRROLIDONE C5H9NS NMTHIOP
trans-2-PENTENE C5H10 PTT2 T2PENTEN

1-PENTENE C5H10 PNT1 1PENTENE
CYCLOPENTANE C5H10 CP CYPNTANE

cis-2-PENTENE C5H10 PTC2 C2PENTEN
2,3-DICHLOROPENTANE C5H10Cl2 23PN 23CLPN 23DCLPNT
2,3-DICHLORO-2-METHYLBUTANE C5H10Cl2 232B 23DCL2MB
1,5-DICHLOROPENTANE C5H10Cl2 15DCLPN
SODIUM DIETHYLDITHIOCARBAMATE C5H10NNaS2 NADETCAR

VALERALDEHYDE C5H10O VALH VLRALD VALRALD
TETRAHYDROPYRAN C5H10O THDPYRAN
CYCLOPENTANOL C5H10O CYPNTNOL
DIETHYL KETONE C5H10O DEK DEKETONE
METHYL ISOPROPYL KETONE C5H10O MIPK MIPKETON

2-PENTANONE C5H10O MPK 2PNTANON
ETHYL ALLYL ETHER C5H10O EALLE
sec-BUTYLFORMATE C5H10O2 SBFORMAT
tert-BUTYLFORMATE C5H10O2 TBFORMAT

ETHYL PROPIONATE C5H10O2 EPRT ETOPR EPRPNAT
TETRAHYDROFURFURYL ALCOHOL C5H10O2 THFA TEHFALC
METHYL ISOBUTYRATE C5H10O2 MIBT MEIBU MIBTRAT
ISOBUTYL FORMATE C5H10O2 IBFT IBUOFO IBFORMAT
VALERIC ACID C5H10O2 HVAL HOVA VALRIC VALRACID
n-PROPYL ACETATE C5H10O2 PROA PROAC PRACTAT

ISOPROPYL ACETATE C5H10O2 IPAC IPROAC IPACTAT
2-METHYLBUTYRIC ACID C5H10O2 MBUTACID HOMBUT
ISOVALERIC ACID C5H10O2 HIVA IVALERIC
NEOPENTANOIC ACID C5H10O2 HNEOC5
METHYL n-BUTYRATE C5H10O2 MEBU MBTRAT

n-BUTYL FORMATE C5H10O2 BFORMATE
3-METHYL SULFOLANE C5H10O2S 3MSULFLN
ETHYL LACTATE C5H10O3 ETLACT
DIETHYL CARBONATE C5H10O3 DECARB
METHYL-3-METHOXY PROPIONATE C5H10O3 MMXP M3MXPT M3MXPRAT

2-METHOXYETHYL ACETATE C5H10O3 MXET 2MXEAT
2-CHLORO-2-METHYLBUTANE C5H11Cl 2C2M 2CL2MB
1-CHLOROPENTANE C5H11Cl 1CLPNTAN
CYCLOPENTYLAMINE C5H11N CYPNAMIN
PIPERIDINE C5H11N PIPRDINE

tert-BUTYLFORMAMIDE C5H11NO TBUTFORM
ISOPENTANE C5H12 2MB ISOPNTAN IPENTANE IC5
NEOPENTANE C5H12 22PR 22DMPR NEOP NEOC5
n-PENTANE C5H12 PENTANE NC5 PNTN
METHYL ISOBUTYL ETHER C5H12O MIBE

METHYL sec-BUTYL ETHER C5H12O MSBE
1-PENTANOL C5H12O PNTA PENTANOL AMYLALC PNTYALC

2-PENTANOL C5H12O 2PNA 2PENTNOL 2PNTYALC 2PNOH
3-PENTANOL C5H12O 3PNALC
2,2-DIMETHYL-1-PROPANOL C5H12O 22M1 22M1PRNL 22M1PRA 22M1PALC
METHYL tert-BUTYL ETHER C5H12O MTBE METHLTBE
ETHYL PROPYL ETHER C5H12O EPE EPRETHER

ETHYL ISOPROPYL ETHER C5H12O EIPE
METHYL-n-BUTYL ETHER C5H12O MBE

DIETHOXYMETHANE C5H12O2 DEXM DEXMETHN
ETHYLENE GLYCOL MONOPROPYL ETHER C5H12O2 EGMPRE
NEOPENTYL GLYCOL C5H12O2 NEOC5GLY
2-(2-METHOXYETHOXY)ETHANOL C5H12O3 DEGMME
PENTAERYTHRITOL C5H12O4 PNTRYTOL

n-PENTYL MERCAPTAN C5H12S PN1THIOL
PENTANE-2-THIOL C5H12S PN2THIOL
2-METHYLBUTANE-2-THIOL C5H12S 2MB2THL
METHYL-n-BUTYL SULFIDE C5H12S MBSD
METHYL-t-BUTYL SULFIDE C5H12S MTSD

n-PENTYLAMINE C5H13N PNAMINE C5AMINE
METHYL DIETHANOLAMINE C5H13NO2 MDEA NMDEA MDEAH
HEXACHLOROBENZENE C6Cl6 HCBZ C6CL6 HXCLBENZ
HEXAFLUOROBENZENE C6F6 C6F6 PFBENZN PFBZ HFBZ

PERFLUOROCYCLOHEXANE C6F12 PFCH C6F12 PFCYCHXN
PERFLUORO-2-METHYLPENTANE C6F14 PF2MP
PERFLUOROHEXANE C6F14 PFHX C6F14 PFHEXANE
PENTAFLUOROBENZENE C6HF5 PNFBNZ
1-CHLORO-2,4-DINITROBENZENE C6H3ClN2O4 1CL24DNB
1,2-DICHLORO-4-NITROBENZENE C6H3Cl2NO2 12DC4NB

1,2,4-TRICHLOROBENZENE C6H3Cl3 124CLBNZ
1,3,5-TRIFLUOROBENZENE C6H3F3 135FBZ
1,3,5-TRINITROBENZENE C6H3N3O6 135TNBZ

m-DIBROMOBENZENE C6H4Br2 13DBRBNZ MDBRBNZ
1,4-DIBROMOBENZENE C6H4Br2 14DBRBNZ PDBRBNZ
1,2-DIBROMOBENZENE C6H4Br2 12DBRBNZ ODBRBNZ
m-CHLORONITROBENZENE C6H4ClNO2 1CL3NBZ MCLNBZ
p-CHLORONITROBENZENE C6H4ClNO2 4CL1NBZ PCLNBZ

o-CHLORONITROBENZENE C6H4ClNO2 2CL1NBZ OCLNBZ
m-DICHLOROBENZENE C6H4Cl2 MCBZ CL2C6H4 MDCLBNZN
p-DICHLOROBENZENE C6H4Cl2 PCBZ H4C6CL2 PDCLBNZN
o-DICHLOROBENZENE C6H4Cl2 OCBZ C6H4CL2 ODCLBNZN DOWTHRME

1,2-DIFLUOROBENZENE C6H4F2 12DFBZ
p-DINITROBENZENE C6H4N2O4 14DNBZ
o-DINITROBENZENE C6H4N2O4 12DNBZ
m-DINITROBENZENE C6H4N2O4 13DNBZ

QUINONE C6H4O2 QUINONE
BROMOBENZENE C6H5Br BRBZ C6H5BR BRBENZEN
MONOCHLOROBENZENE C6H5Cl CLBZ C6H5CL CLBENZEN
m-CHLOROPHENOL C6H5ClO 3CLPHNOL
p-CHLOROPHENOL C6H5ClO 4CLPHNOL

o-CHLOROPHENOL C6H5ClO 2CLPHNOL
3,4-DICHLOROANILINE C6H5Cl2N 34DCLANL
PHENYLTRICHLOROSILANE C6H5Cl3Si PHTCLS
FLUOROBENZENE C6H5F FBZ C6H5F FBENZENE
IODOBENZENE C6H5I IBZ C6H5I IBENZENE

NITROBENZENE C6H5NO2 NITBNZ
NIACIN C6H5NO2 NIACIN
BENZENE C6H6 BNZN BENZENE BENZOL C6H6
m-CHLOROANILINE C6H6ClN 3CLANLN
p-CHLOROANILINE C6H6ClN 4CLANLN

o-CHLOROANILINE C6H6ClN 2CLANLN
trans-DICYANO-1-BUTENE C6H6N2 TDCY1BT
cis-DICYANO-1-BUTENE C6H6N2 CDCY2BT
1,4-DICYANO-2-BUTENE C6H6N2 14DCY2B
2,2,’2’’-NITRILOTRIS-ACETONITRILE C6H6N4 TETNITAM

m-NITROANILINE C6H6N2O2 3NANL MNANL
p-NITROANILINE C6H6N2O2 4NANL PNANL
o-NITROANILINE C6H6N2O2 2NANL ONANL
PHENOL C6H6O PHOH PHENOL C6H5OH

p-HYDROQUINONE C6H6O2 14BZDIOL PHYDQ
1,2,3-BENZENETRIOL C6H6O3 123BZTOL HOPGAL
BENZENESULFONIC ACID C6H6O3S BZSULFON

PHENYL MERCAPTAN C6H6S BZTHIOL
4-METHYLPYRIDINE C6H7N 4MPI 4MPYRIDN
ANILINE C6H7N ANLN ANILIN ANILINE
SULFANILIC ACID C6H7NO3S SULFANON

1,3-CYCLOHEXADIENE C6H8 13CD 13CHXD
METHYLCYCLOPENTADIENE C6H8 MCYPD
1,4-CYCLOHEXADIENE C6H8 14CD
PHENYLHYDRAZINE C6H8N2 PHHYDRZN
ADIPONITRILE C6H8N2 ADIPNTRL

p-PHENYLENEDIAMINE C6H8N2 4PHDIAM PPHDIAM
METHYLGLUTARONITRILE C6H8N2 MGLUTNTR
o-PHENYLENEDIAMINE C6H8N2 2PHDIAM OPHDIAM
m-PHENYLENEDIAMINE C6H8N2 3PHDIAM MPHDIAM
BIS(CYANOETHYL)ETHER C6H8N2O BCYEET

DIMETHYL MALEATE C6H8O4 DMMALATE
ASCORBIC ACID C6H8O6 ASCORBIC
CITRIC ACID C6H8O7 CITRIC

2,3-DIMETHYL-1,3-BUTADIENE C6H10 23DM13BD
trans,trans-2,4-HEXADIENE C6H10 24HD 24HXDIEN
CYCLOHEXENE C6H10 CHEN CHXEN CYCLHXEN
1,5-HEXADIENE C6H10 15HD 15HXDIEN
cis,trans-2,4-HEXADIENE C6H10 CT24HDIE


ISOMESITYL OXIDE C6H10O IMO IMESOXID
CYCLOHEXANONE C6H10O CHON CHXANONE
MESITYL OXIDE C6H10O MO MESOXD
n-PROPYL ACRYLATE C6H10O2 PRPACR

ETHYL METHACRYLATE C6H10O2 EMACRLAT
CAPROLACTONE C6H10O2 CPLT CAPLTN CAPLCTON
PROPIONIC ANHYDRIDE C6H10O3 PRANHYD
ETHYL ACETOACETATE C6H10O3 OEBT 3OEBRT EACACTAT
2-HYDROXYETHYL METHACRYLATE C6H10O3 2HEMA

ETHYLIDENE DIACETATE C6H10O4 EDDT EDDACT EDDACTAT
ADIPIC ACID C6H10O4 HADI ADIPIC
DIETHYL OXALATE C6H10O4 DEOXLAT
ETHYLENE GLYCOL DIACETATE C6H10O4 EGDIACT
DIALLYLAMINE C6H11N DIALAM

HEXANENITRILE C6H11N CAPNTRL
CYCLOHEXANONE OXIME C6H11NO CYHXNOXM
epsilon-CAPROLACTAM C6H11NO CPLC CAPLAC CAPLACTM
ISOPENTYL FORMATE C6H11O2 IPNFORMT
2-ETHYL-1-BUTENE C6H12 2EB1 2E1BUTEN

METHYLCYCLOPENTANE C6H12 MCP MCYCPNT
CYCLOHEXANE C6H12 CH CYHEXANE CYHX CYC6

4-METHYL-trans-2-PENTENE C6H12 4PT2 4MT2PNTE

1-HEXENE C6H12 HXE1 1HEXENE

3-METHYL-trans-2-PENTENE C6H12 3PT2
DI-3-CHLOROPROPYL ETHER C6H12Cl2O DCPE D3CLPRE
DICHLORODIISOPROPYL ETHER C6H12Cl2O DCIE DCLIPE DCLDIPE

bis-2-CHLOROETHYL-2-CHLOROETHYL PHOSPHONATE C6H12Cl3O3P B2C2CPHN
TRIETHYLENEDIAMINE C6H12N2 TEDIAMN
AMINOCAPRONITRILE C6H12N2 AMCPNTRL
HEXAMETHYLENETETRAMINE C6H12N4 HMTETAMN
METHYL ISOBUTYL KETONE C6H12O MIBK MIBKETON

CYCLOHEXANOL C6H12O CHXA CHXANOL CHXLALC CHOL
BUTYL VINYL ETHER C6H12O BVETHER
1-HEXANAL C6H12O CAPALD HEXANAL
METHYL sec-BUTYL KETONE C6H12O MSBK
METHYL tert-BUTYL KETONE C6H12O MTBK

ETHYL ISOPROPYL KETONE C6H12O EIPK
2-HEXANONE C6H12O MBK
3-HEXANONE C6H12O EPK
METHYL VALERATE C6H12O2 MVALERAT
n-PENTYL FORMATE C6H12O2 PNFORMAT

ISOBUTYL ACETATE C6H12O2 IBAC IBUAC IBACTAT
2-ETHYL BUTYRIC ACID C6H12O2 DEAA 2EBUACID
n-HEXANOIC ACID C6H12O2 HCAP HEXANOIC CAPRACID CAPROIC
ETHYL n-BUTYRATE C6H12O2 BACA BUACA EBTYRAT EBAT
n-PROPYL PROPIONATE C6H12O2 PRPR PROPR PRPRPNAT

tert-BUTYL ACETATE C6H12O2 TBACTATE
sec-BUTYL ACETATE C6H12O2 SBACTAT
CYCLOHEXYL PEROXIDE C6H12O2 CYHPEROX
DIACETONE ALCOHOL C6H12O2 DAA DACTNALC
n-BUTYL ACETATE C6H12O2 BACT BACTAT

ETHYL ISOBUTYRATE C6H12O2 EIBU ETOIBU EIBRAT EIBT
NEOHEXANOIC ACID C6H12O2 NEOC6HO
PROPYLENE GLYCOL MONOMETHYL ETHER ACETATE C6H12O3 PGMMEAC
6-HYDROXYHEXANOIC ACID C6H12O3 6HOXC6OH
PARALDEHYDE C6H12O3 PALD PARALD PARAL

2-ETHOXYETHYL ACETATE C6H12O3 EEAT CELSLVAT 2EXEACTT
HYDROXYCAPROIC ACID C6H12O3 HYOXCAPR
DEXTROSE C6H12O6 DEXTROSE
INOSITOL C6H12O6 INOSITOL
CYCLOHEXYL MERCAPTAN C6H12S CYC6THIO

1-BROMOHEXANE C6H13Br 1BRHXAN
1-CHLOROHEXANE C6H13Cl 1CLHXANE
HEXAMETHYLENEIMINE C6H13N HXMNIMIN
CYCLOHEXYLAMINE C6H13N CHXAMINE

n-HEXANE C6H14 HEXANE HXAN NC6
LYSINE C6H14N2O2 LYSINE

2-HEXANOL C6H14O 2HEXANOL
METHYL tert-PENTYL ETHER C6H14O MTAE TAME
1-HEXANOL C6H14O HXA HEXANOL HEXLALC
DIISOPROPYL ETHER C6H14O DIPE IPRETHER IPE
4-METHYL-2-PENTANOL C6H14O MIBC 4M2PNALC

n-BUTYL ETHYL ETHER C6H14O EBE EBETHER
2-METHYL-1-PENTANOL C6H14O 2M1PNALC
DI-n-PROPYL ETHER C6H14O DPRE
2-ETHYL-1-BUTANOL C6H14O 2E1BALC
METHYL-n-PENTYL ETHER C6H14O MC5E
HEXYLENE GLYCOL C6H14O2 HXG HEXLNGLY

1,6-HEXANEDIOL C6H14O2 16HXDIOL
2-BUTOXYETHANOL C6H14O2 2BEA 2BUTXEA BXEA
ETHYLENE GLYCOL DIETHYL ETHER C6H14O2 EGDEE
ACETAL C6H14O2 DEOE ACETAL 11DEXETN
DI-n-PROPYL SULFONE C6H14O2S DPSULFON

TRIMETHYLOLPROPANE C6H14O3 TMLPROP HXGLYCRL
DIPROPYLENE GLYCOL C6H14O3 DIPRPGLY
DIETHYLENE GLYCOL DIMETHYL ETHER C6H14O3 DEGDME
2-(2-ETHOXYETHOXY)ETHANOL C6H14O3 DEGMEE
TRIETHYLENE GLYCOL C6H14O4 TEG TREG

SORBITOL C6H14O6 SORBITOL
HEXANE-2-THIOL C6H14S HX2THIOL
n-HEXYLMERCAPTAN C6H14S HX1THIOL
DI-n-PROPYL SULFIDE C6H14S DPRS
ETHYL-t-BUTYL SULFIDE C6H14S ETBS

METHYL-t-PENTYL SULFIDE C6H14S MTPS
DI-n-PROPYLDISULFIDE C6H14S2 DPDSULFD
TRIETHYL ALUMINUM C6H15Al TEAL
ETHYL ALUMINUM SESQUICHLORIDE C6H15Al2Cl3 EASESCL
DIISOPROPYLAMINE C6H15N DIPAMINE

n-HEXYLAMINE C6H15N HXAMINE C6AMINE
DI-n-PROPYLAMINE C6H15N DPAM DPRAMIN DPRAMINE
TRIETHYLAMINE C6H15N TEAM TEAMIN TRIEAMIN
6-AMINOHEXANOL C6H15NO 6AMHEXOL
DIISOPROPANOLAMINE C6H15NO2 DIPA DIIPRPAM DDIPA DIPAH

N-AMINOETHYL PIPERAZINE C6H15N3 AEPZ AEPIPZ AEPIPRAZ
TRIETHANOLAMINE C6H15O3N TEA TRENLAM TEAH
TRIETHYL PHOSPHATE C6H15O4P TEPHOSPT
HEXAMETHYLENEDIAMINE C6H16N2 HMDA HXMDAM HXMDAMIN
HEXAMETHYL PHOSPHORAMIDE C6H18N3OP HMPHSAMD

TRIETHYLENE TETRAMINE C6H18N4 TETM TRETAM TRETAMIN
HEXAMETHYLDISILOXANE C6H18OSi2 HMSLOXAN
HEXAMETHYLCYCLOTRISILOXANE C6H18O3Si3 HMETCYSI
HEXAMETHYLDISILAZANE C6H19NSi2 HMEDSILZ

PERFLUOROTOLUENE C7F8 PRFTOL
PERFLUOROMETHYLCYCLOHEXANE C7F14 FMCH C7F14 PFMCYCHP
PERFLUOROHEPTANE C7F16 PFHP C7F16 PFHEPTAN
4-CHLORO-3-NITROBENZOTRIFLUORIDE C7H3ClF3NO2 4CL3NBTF
2,4-DICHLOROBENZOTRIFLUORIDE C7H3Cl2F3 24CLBTRF
3,4-DICHLOROPHENYL ISOCYANATE C7H3Cl2NO 34CLPISO

p-CHLOROBENZOTRIFLUORIDE C7H4ClF3 PCLBTRF
m-CHLOROBENZOYL CHLORIDE C7H4Cl2O MCLBZLCL
3-NITROBENZOTRIFLUORIDE C7H4F3NO2 3NBZTF
BENZOYL CHLORIDE C7H5ClO BNZOYLCL
o-CHLOROBENZOIC ACID C7H5ClO2 OCLBZOIC

BENZOTRICHLORIDE C7H5Cl3 BZTRICL
BENZOTRIFLUORIDE C7H5F3 BZTRIF
SODIUM BENZOATE C7H5NaO2 NABENZOT
BENZONITRILE C7H5N BNZNITRL
TETRYL C7H5N5O8 TETRYL

PHENYL ISOCYANATE C7H5NO PHISOCN
2-MERCAPTOBENZOTHIAZOLE C7H5NS2 2MBSTHZL
2,4,6-TRINITROTOLUENE C7H5N3O6 TNT
2,4-DICHLOROTOLUENE C7H6Cl2 24CLTOL
BENZYL DICHLORIDE C7H6Cl2 BZDCL


BENZALDEHYDE C7H6O BZAL BNZALD
BENZOIC ACID C7H6O2 BNZACID BENZOIC HBNZ HOBZ
SALICYLALDEHYDE C7H6O2 SALAL
p-HYDROXY BENZALDEHYDE C7H6O2 PHYDBZA
SALICYLIC ACID C7H6O3 SALACID SALCYLIC

p-BROMOTOLUENE C7H7Br PBRTOL
1,3-BROMOTOLUENE C7H7Br MBRTOL
1,2-BROMOTOLUENE C7H7Br OBRTOL
o-CHLOROTOLUENE C7H7Cl OCLTOL
3-CHLOROTOLUENE C7H7Cl MCLTOL

p-CHLOROTOLUENE C7H7Cl PCLTOL
BENZYL CHLORIDE C7H7Cl BNZLCL
2-FLUOROTOLUENE C7H7F OFTOL
3-FLUOROTOLUENE C7H7F MFTOL
4-FLUOROTOLUENE C7H7F PFTOL

FORMANILIDE C7H7NO FORMALID PHFAMIDE
m-NITROTOLUENE C7H7NO2 2NT 2NTRTOL
o-NITROTOLUENE C7H7NO2 3NT 3NTRTOL
p-NITROTOLUENE C7H7NO2 4NT 4NTRTOL
o-NITROANISOLE C7H7NO3 2NANSOL

TOLUENE C7H8 TOLU TOLUENE
PHENYLMETHYLDICHLOROSILANE C7H8Cl2Si PHMDCLS
BENZYL ALCOHOL C7H8O BNZA BNZLALC
m-CRESOL C7H8O MCAC MCRESOL MCRESAC
o-CRESOL C7H8O OCAC OCRESOL OCRESAC

p-CRESOL C7H8O PCAC PCRESOL PCRESAC
ANISOLE C7H8O MPHE ANISOLE MPHETHER
GUAIACOL C7H8O2 GUAIACOL
3-METHOXYPHENOL C7H8O2 MOXYPHL

p-METHOXYPHENOL C7H8O2 PMEOXPHN
p-TOLUENESULFONIC ACID C7H8O3S PTSULFON
o-TOLUENESULFONIC ACID C7H8O3S OTSULFON
BENZYL MERCAPTAN C7H8S BENZYLTH
2,6-DIMETHYLPYRIDINE C7H9N 26PI 26DMPYRD

BENZYLAMINE C7H9N BZAM BZAMIN BNZLAMIN
m-TOLUIDINE C7H9N MTLU MTOLUIDN
o-TOLUIDINE C7H9N OTLU OTOLUIDN
p-TOLUIDINE C7H9N PTLU PTOLUIDN

N-METHYLANILINE C7H9N MPAM MPHAMN MPHAMINE

o-ANISIDINE C7H9NO OMANILIN
2-NORBORNENE C7H10 NORBRENE
TOLUENEDIAMINE C7H10N2 TLDA TOLDAM
ALLYL METHACRYLATE C7H10O2 ALYMACRY

CYCLOHEXYL ISOCYANATE C7H11NO CYC6ICN
2-METHYL-2,4-HEXADIENE C7H12 2H24 2M24HXD
CYCLOHEPTENE C7H12 CYHEPTEN
1-HEPTYNE C7H12 1HEPTYNE
CYCLOHEPTANONE C7H12O CYHPTNON

ISOBUTYL ACRYLATE C7H12O2 ISOBACR
n-BUTYL ACRYLATE C7H12O2 BACR BUOAC BACRLAT
n-PROPYL METHACRYLATE C7H12O2 PRMACLAT
CYCLOHEXYL FORMATE C7H12O2 CYC6FORM
DIETHYL MALONATE C7H12O4 DETMAL

PIMELIC ACID C7H12O4 PIMELIC
cis-1,2-DIMETHYLCYCLOPENTANE C7H14 1C2C 1C2MCP
trans-1,2-DIMETHYLCYCLOPENTANE C7H14 1T2C 1T2MCP
trans 1,3-DIMETHYLCYCLOPENTANE C7H14 1T3M 1T3MCP
CYCLOHEPTANE C7H14 CHP CYHEPTAN

1,1-DIMETHYLCYCLOPENTANE C7H14 11CP 11MCYPNT
cis-3-HEPTENE C7H14 HPT3 C3HEPTEN
2,3,3-TRIMETHYL-1-BUTENE C7H14 TRTE TRIPTENE 233M1BTE
1-HEPTENE C7H14 HPT1 1HEPTENE
cis-2-HEPTENE C7H14 HEPTENE2

trans-2-HEPTENE C7H14 T2HEP
3-METHYL-1-HEXENE C7H14 3M1H
2-METHYL-1-HEXENE C7H14 2MH1

trans-3-HEPTENE C7H14 T3HP
ETHYLCYCLOPENTANE C7H14 ECP ECYCPNTN
METHYLCYCLOHEXANE C7H14 MCH MCYHXN
4-METHYL-1-HEXENE C7H14 4HX1 4M1HEXEN
cis 1,3-DIMETHYLCYCLOPENTANE C7H14 1C3M 1C3MCP

DIPROPYL KETONE C7H14O DPRK
ETHYL BUTYL KETONE C7H14O EBK

1-HEPTANAL C7H14O HEPTANAL
5-METHYL-2-HEXANONE C7H14O IAMK M2HXK
2-HEPTANONE C7H14O MPNK

PROPYL ISOPROPYL KETONE C7H14O PRIPK
1-METHYLCYCLOHEXANOL C7H14O 1MCHXNOL
CYCLOHEPTANOL C7H14O CYHPTNOL

DIISOPROPYL KETONE C7H14O DIPK
ETHYL ISOVALERATE C7H14O2 EISVALRT
HEXYL FORMATE C7H14O2 HXFORMAT
n-PROPYL n-BUTYRATE C7H14O2 PRBUTRAT

ETHYL VALERATE C7H14O2 EVALERAT
PROPYL ISOBUTYRATE C7H14O2 PIBUTRAT
n-HEPTANOIC ACID C7H14O2 HPTANOIC C7ACID
n-BUTYL PROPIONATE C7H14O2 BUPRNAT
ISOBUTYL PROPIONATE C7H14O2 IBUPRNAT

n-PENTYL ACETATE C7H14O2 PNACTAT
METHYL CAPROATE C7H14O2 MXHN MXHNON MXHXANON MCAPROAT
ISOPENTYL ACETATE C7H14O2 IPNACTAT
NEOHEPTANOIC ACID C7H14O2 NEOC7HO
n-PROPYL ISOBUTYRATE C7H14O2 PRIBU

ETHYL-3-ETHOXYPROPIONATE C7H14O3 E3EP E3EPAT E3EXPRAT
1-BROMOHEPTANE C7H15Br 1BRHPT
N-METHYLCYCLOHEXYLAMINE C7H15N MCYHAM

3-ETHYLPENTANE C7H16 3EPN 3EPENT
n-HEPTANE C7H16 HEPTANE NC7 HEPT

2,2,3-TRIMETHYLBUTANE C7H16 223B 223MB
2-HEPTANOL C7H16O 2HPTANOL
1-HEPTANOL C7H16O HPTA HEPTANOL HEPTALC
ISOHEPTANOL C7H16O IHPTANOL

ETHYL tert-PENTYL ETHER C7H16O ETPE
ISOPROPYL BUTYL ETHER C7H16O IPBE
ISOPROPYL ISOBUTYL ETHER C7H16O IPIBE

DIETHYLENE GLYCOL MONOPROPYL ETHER C7H16O3 DEGMPE
DIPROPYLENE GLYCOL MONOMETHYL ETHER C7H16O3 DPGME
n-HEPTYL MERCAPTAN C7H16S HP1THIOL
1-AMINOHEPTANE C7H17N HPAMINE
PERFLUOROOCTANE C8F18 PFOCTANE

ISOPHTHALOYL CHLORIDE C8H4Cl2O2 IPHOYCL
PHTHALIC ANHYDRIDE C8H4O3 PTAN PHTHANHD PTANHD
ETHYNYLBENZENE C8H6 PHACETYL
TEREPHTHALDEHYDE C8H6O2 TEREPALD

4-CARBOXYBENZALDEHYDE C8H6O3 TEREPAHO
TEREPHTHALIC ACID C8H6O4 TEPHTHLC
PHTHALIC ACID C8H6O4 PHTHALIC
ISOPHTHALIC ACID C8H6O4 IPHTHLIC
BENZOTHIOPHENE C8H6S BZTHIOPH
m-TOLUNITRILE C8H7N MTOLNTRL

o-TOLUNITRILE C8H7N OTOLNTRL
p-TOLUNITRILE C8H7N PTOLNTRL
INDOLE C8H7N INDOLE BZPYROL
PHENYL ACETONITRILE C8H7N PHACNTRL
STYRENE C8H8 STYR STYRENE

p-TOLUALDEHYDE C8H8O PTOLALD
ACETOPHENONE C8H8O ACPH ACTPHNON
4-HYDROXYSTYRENE C8H8O 4HSTYREN
o-TOLUALDEHYDE C8H8O OTOLUALD
BENZYL FORMATE C8H8O2 BNZYFORM

p-TOLUIC ACID C8H8O2 4MBA HO4MBA PTOLA
METHYL BENZOATE C8H8O2 MOBZ MOBZAT MBENZOAT
o-TOLUIC ACID C8H8O2 2MBA HO2MBA OTOLA

METHYL SALICYLATE C8H8O3 MSAT MSLICLAT
VANILLIN C8H8O3 VANILLIN
ACETANILIDE C8H9NO ACTANLD
ACETAMINOPHEN C8H9NO2 TYLENOL
2-NITROETHYLBENZENE C8H9NO2 2NETHBZ

m-XYLENE C8H10 MXYL MXYLENE
o-XYLENE C8H10 OXYL OXYLENE
p-XYLENE C8H10 PXYL PXYLENE
ETHYLBENZENE C8H10 EBZN EBENZENE
CAFFEINE C8H10N4O2 CAFFEINE

o-ETHYLPHENOL C8H10O OEPH OEPHENOL
p-ETHYLPHENOL C8H10O PEPH PEPHENOL
PHENETOLE C8H10O EPHE PHENATOL EPHETHER

m-ETHYLPHENOL C8H10O MEPH MEPHENOL
alpha-METHYLBENZYL ALCOHOL C8H10O 1PHEA
p-TOLUALCOHOL C8H10O PT0LUALC

2-PHENYLETHANOL C8H10O 2PHEA BZCRNOL
ETHYLBENZENE HYDROPEROXIDE C8H10O2 EBHYPROX
ETHYLENE GLYCOL DIACRYLATE C8H10O4 EGDACRYL

N-ETHYLANILINE C8H11N EPHAM
4-ETHYLANILINE C8H11N 4EANLN
2,4,6-TRIMETHYLPYRIDINE C8H11N 246COL
N,N-DIMETHYLANILINE C8H11N NNAN NNDMAN NNDMANLN
o-ETHYLANILINE C8H11N OEANILIN

2,6-DIMETHYLANILINE C8H11N 26DMANLN
o-PHENETIDINE C8H11NO OETHANLN
p-PHENETIDINE C8H11NO PPHNTDNE
VINYLCYCLOHEXENE C8H12 VCHE VCHXEN

1,5-CYCLOOCTADIENE C8H12 15COD
1,5-ETHYLCYCLOHEXADIENE C8H12 15ED 15ECHXD
DIETHYL MALEATE C8H12O4 DEMALEAT
1,4-CYCLOHEXANEDICARBOXYLIC ACID C8H12O4 14CHDCAR
CYCLOOCTENE C8H14 CYLOCTEN

1-OCTYNE C8H14 1OCTYNE
CYCLOOCTANONE C8H14O CYOCTNON
n-BUTYL METHACRYLATE C8H14O2 BMACRLAT
CYCLOHEXYL ACETATE C8H14O2 CHACTATE
ISOBUTYL METHACRYLATE C8H14O2 IBMACRLA

BUTYRIC ANHYDRIDE C8H14O3 BANHYD
SUBERIC ACID C8H14O4 SUBERIC
DIETHYL SUCCINATE C8H14O4 DESNAT DESUCNAT

1,1-DIMETHYLCYCLOHEXANE C8H16 11CH 11MCH
1-cis-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 CCCP 1C2C4 1C2C4MCP
2,3-DIMETHYL-1-HEXENE C8H16 23DM1HX

2-METHYL-1-HEPTENE C8H16 2M1HP
ETHYLCYCLOHEXANE C8H16 ECH ECYHXN

ISOPROPYLCYCLOPENTANE C8H16 IPCP IPRCYCPN
1-METHYL-1-ETHYLCYCLOPENTANE C8H16 1M1E 1M1ECP

METHYLCYCLOHEPTANE C8H16 MCHPTAN

1-cis-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 CMCP 1C2C3 1C2C3MCP
1-cis-2-trans-3-TRIMETHYLCYCLOPENTANE C8H16 CTCP 1C2T3 1C2T3MCP
n-PROPYLCYCLOPENTANE C8H16 PRCP PRCYCPNT
1-trans-2-cis-3-TRIMETHYLCYCLOPENTANE C8H16 TCCP 1T2C3MCP

1-trans-2-cis-4-TRIMETHYLCYCLOPENTANE C8H16 TC4C 1T2C4MCP
2-ETHYL-1-HEXENE C8H16 2EH1 2E1HEXEN
CYCLOOCTANE C8H16 COCT CYOCTANE

1-OCTENE C8H16 OCT1 1OCTENE

1-cis-2-trans-4-TRIMETHYLCYCLOPENTANE C8H16 CT4C 1C2T4 1C2T4MCP
CYCLOOCTANOL C8H16O CYOCTNOL
1-OCTANAL C8H16O OCTANAL
2-ETHYLHEXANAL C8H16O 2EHEXAL
2-OCTANONE C8H16O MHXK MHXKETON
n-OCTANOIC ACID C8H16O2 HOCT CAPRYLIC C8ACID OCTANOIC

n-BUTYL n-BUTYRATE C8H16O2 BUBUTRAT
PENTYL PROPIONATE C8H16O2 PNPRPNAT
2-ETHYL HEXANOIC ACID C8H16O2 2EHXNOIC
HEPTYL FORMATE C8H16O2 HPFORMT
PROPYL VALERATE C8H16O2 PRVALRAT

ISOBUTYL BUTYRATE C8H16O2 IBBUTRAT
n-HEXYL ACETATE C8H16O2 HXACTAT
ISOBUTYL ISOBUTYRATE C8H16O2 IBIBTRAT
DIETHYLENE GLYCOL ETHYL ETHER ACETATE C8H16O4 22EOXYAC

2,2,4-TRIMETHYLPENTANE C8H18 224P 224MPN ISOOCTAN
2,3,3-TRIMETHYLPENTANE C8H18 233P 233MPN

3-ETHYLHEXANE C8H18 3EHX 3EHXAN

n-OCTANE C8H18 OCTANE OCTN NC8

2,2,3,3-TETRAMETHYLBUTANE C8H18 TEMB 2233MB
2-ETHYL-1-HEXANOL C8H18O EHXA 2EHEXNOL 2EHXALC EHA
DI-sec-BUTYL ETHER C8H18O DIBE DIBETHR
DI-n-BUTYL ETHER C8H18O DBE DBETHR BETHER

DI-tert-BUTYL ETHER C8H18O DTBE DTBETHR
DI-sec-BUTYL ETHER C8H18O DSBE
ETHYL-n-HEXYL ETHER C8H18O EHXE
1-OCTANOL C8H18O OCTA OCTANOL OCTLALC C8OH
2-OCTANOL C8H18O 2OA 2OCTANOL 2OCTLALC 2OCOH

ETHYLENE GLYCOL MONO-n-HEXYL ETHER C8H18O2 EGMHXE
DI-t-BUTYL PEROXIDE C8H18O2 DTBPEROX
2,2,4-TRIMETHYL-1,3-PENTANEDIOL C8H18O2 TMPDGLYC
DI-n-BUTYL SULFONE C8H18O2S DBSULFON
DIETHYLENE GLYCOL MONOBUTYL ETHER C8H18O3 DEGMBE

DIETHYLENE GLYCOL DIETHYL ETHER C8H18O3 DEGDEE
TRIETHYLENE GLYCOL DIMETHYL ETHER C8H18O4 TEGDME
DI-n-BUTYL SULFATE C8H18O4S DBSULFAT
TETRAETHYLENE GLYCOL C8H18O5 TETRA
tert-OCTYL MERCAPTAN C8H18S TOCTSH

n-OCTYL MERCAPTAN C8H18S OC1THIOL
n-OCTYLAMINE C8H19N OCTAMINE
DIISOBUTYLAMINE C8H19N DIBAMINE
DI-n-BUTYLAMINE C8H19N DBAM DBAMIN

TETRAETHYL LEAD C8H20Pb TETEPB
TETRAETHYL SILANE C8H20Si TETESLAN
TETRAETHYLENEPENTAMINE C8H23N5 TEPA TEPAMN TEEPNAMN
OCTAMETHYL TRISILOXANE C8H24O2Si3 OMSLOXAN
OCTAMETHYLCYCLOTETRASILOXANE C8H24O4Si4 OMCTSLN
PERFLUORONONANE C9F20 PFNONANE

TRIMELLITIC ANHYDRIDE C9H4O5 TMLANHYD
TOLUENE DIISOCYANATE C9H6N2O2 T24D
QUINOLINE C9H7N QUINOLIN
ISOQUINOLINE C9H7N IQUINOLN
8-HYDROXYQUINOLINE C9H7NO 8HYOXQUN

INDENE C9H8 INDE INDENE
2-METHYLBENZOFURAN C9H8O 2MBZFUR
CINNAMIC ACID C9H8O2 CINNAMIC
ACETYLSALICYLIC ACID C9H8O4 ASPIRIN
p-METHYLSTYRENE C9H10 PVTOL

METHYLSTYRENE(TRANS,BETA) C9H10 TBMS
INDANE C9H10 INDAN INDANE
o-METHYLSTYRENE C9H10 OMSTYR
m-METHYLSTYRENE C9H10 MMSTYR
alpha-METHYLSTYRENE C9H10 AMST AMSTYREN

cis-1-PROPENYLBENZENE C9H10 C1PRBENZ
ETHYL BENZOATE C9H10O2 EBOA EBZOAT EBENZOAT
BENZYL ACETATE C9H10O2 BZLACTAT
ACETOVANILLONE C9H10O3 APOCYNIN
ETHYL VANILLIN C9H10O3 EVANILLN

p-DIMETHYLAMINOBENZALDEHYDE C9H11NO PDMABZAL
L-PHENYLALANINE C9H11NO2 LPHANILN
p-ETHYLTOLUENE C9H12 M4EZ 1M4EBNZN

MESITYLENE C9H12 135Z 135MBENZ
CUMENE C9H12 CUMN CUMENE IPRBNZN
o-ETHYLTOLUENE C9H12 M2EZ 1M2EBNZN
n-PROPYLBENZENE C9H12 PBZN PRBENZEN
m-ETHYLTOLUENE C9H12 M3EZ 1M3EBNZN

VINYLNORBORNENE C9H12 VINORBOR
BENZYL ETHYL ETHER C9H12O BZLEETHR
2,4,6-TRIMETHYL PHENOL C9H12O 246TMPH 246TMPHL

DIMETHYL PHENYL CARBINOL C9H12O 2P2P 2P2PRA 2PH2PALC
CUMENE HYDROPEROXIDE C9H12O2 CHPO CUHYPROX
N,N-DIMETHYL-o-TOLUIDINE C9H13N NNDMOT
N,N-DIMETHYL-p-TOLUIDINE C9H13N NNDMPT
ISOPHORONE C9H14O IPHR IPHORONE

GLYCERYL TRIACETATE C9H14O6 123PTOLA GLYTRIAC
AZELAIC ACID C9H16O4 AZELAIC ANCHOIC C7DIACID
BUTYLCYCLOPENTANE C9H18 BCYP BCYPNTAN
ISOPROPYLCYCLOHEXANE C9H18 IPCH
1-trans-3,5-TRIMETHYLCYCLOHEXANE C9H18 1T35TMCH

1-NONENE C9H18 NON1 1NONENE
n-PROPYLCYCLOHEXANE C9H18 PCH PRPCYC6
CYCLONONANE C9H18 CNON CYNONANE
DI-n-BUTYL KETONE C9H18O DBK

1-NONANAL C9H18O NONANAL
DIISOBUTYL KETONE C9H18O DIBK DIBKETON
METHYL-n-HEPTYL KETONE C9H18O MHPK MHPKETON
n-NONANOIC ACID C9H18O2 HNON C9ACID NONANOIC
PENTYL BUTYRATE C9H18O2 PNBUTRAT
n-BUTYL VALERATE C9H18O2 BUVALRAT

ISOBUTYL VALERATE C9H18O2 IBVALRAT
HEPTYL ACETATE C9H18O2 HPACTAT
HEXYL PROPIONATE C9H18O2 HXPRNT
n-OCTYL FORMATE C9H18O2 OCFORMT
TRIACETONE ALCOHOL C9H18O3 TACEALC

DIPROPYLENE GLYCOL MONOMETHYL ETHER ACETATE C9H18O4 DPGMEACE
TRIPROPYLENE GLYCOL C9H20O4 TPG


2,4-DIMETHYL-3-ETHYLPENTANE C9H20 DMEP 24M3EP
n-NONANE C9H20 NONANE NONA NC9
3,3-DIETHYLPENTANE C9H20 33EP 33DEPN
3-ETHYLHEPTANE C9H20 3EHP 3EHEPT
2,2-DIMETHYL-3-ETHYLPENTANE C9H20 DM3E 22DM3EPN


1-NONANOL C9H20O C9OH NONANOL NONLALC NALC
2-NONANOL C9H20O 2NONOL
2,6-DIMETHYL-4-HEPTANOL C9H20O 26DM4HP

n-NONYL MERCAPTAN C9H20S NONSH
n-NONYLAMINE C9H21N C9AMINE
TRIPROPYLAMINE C9H21N TRPAMINE
PERFLUORODECALIN C10F18 PFDCLN
PERFLUORODECANE C10F22 PFLRDECN

PYROMELLITIC ACID C10H6O8 PYROMELL
1-BROMONAPHTHALENE C10H7Br 1BRNAPH
1-CHLORONAPHTHALENE C10H7Cl 1CLNAPH
1-FLUORONAPHTHALENE C10H7F 1FNAPH
NAPHTHALENE C10H8 NPHT NAPHTHLN


QUINALDINE C10H9N 2MQUINLN
m-DIVINYLBENZENE C10H10 MDVBNZN

DIMETHYL ISOPHTHALATE C10H10O4 DMIPHTH
DIMETHYL TEREPHTHALATE C10H10O4 DMTPH
DIMETHYL PHTHALATE C10H10O4 DMPT DMPTAT DMPHTHAT
ACETOACETANILIDE C10H11NO2 ACEACEAN
1,2,3,4-TETRAHYDRONAPHTHALENE C10H12 THNP 1234HNAP TETRALIN
2-PHENYLBUTENE-1 C10H12 2PB1

DICYCLOPENTADIENE C10H12 DCPD DICYCPD
cis-2-PHENYLBUTENE-2 C10H12 C2PHBUT2
trans-2-PHENYLBUTENE-2 C10H12 T2PHBUT2
ANETHOLE C10H12O ANETHOLE
n-PROPYL BENZOATE C10H12O2 PRBENZOA

DIALLYL MALEATE C10H12O4 DIALMAL
m-CYMENE C10H14 MCYM MCYMENE
o-CYMENE C10H14 OCYM OCYMENE
p-CYMENE C10H14 PCYM PCYMENE

sec-BUTYLBENZENE C10H14 SBBZ SBBENZEN
p-DIETHYLBENZENE C10H14 14EZ 14EBENZN
tert-BUTYLBENZENE C10H14 TBBZ TBBENZEN

1,2,4,5-TETRAMETHYLBENZENE C10H14 TMBZ 1245MBNZ
3-ETHYL-o-XYLENE C10H14 12DM3EBZ
n-BUTYLBENZENE C10H14 BBNZ BBENZENE

o-DIETHYLBENZENE C10H14 ODEBZ 12DEBZ
ISOBUTYLBENZENE C10H14 IBBZ IBBENZEN
m-DIETHYLBENZENE C10H14 13DEBZ
4-ETHYL-o-XYLENE C10H14 4EOXYL

2-ETHYL-p-XYLENE C10H14 2EPXYL
THYMOL C10H14O THYMOL
p-tert-BUTYLPHENOL C10H14O PTBUPH

p-tert-BUTYLCATECHOL C10H14O2 PTBUCAT
2-ACETOACETOXY ETHYL METHACRYLATE C10H14O5 2ACACEEM
N-BUTYLANILINE C10H15N BNLN BANLN BANILINE
N,N-DIETHYLANILINE C10H15N NNDEANLN
2,6-DIETHYLANILINE C10H15N 26DEAN

ADAMANTANE C10H16 ADAMANTA
beta-PHELLANDRENE C10H16 BPHELDR
alpha-TERPINENE C10H16 ATERP
gamma-TERPINENE C10H16 GTERP
D-LIMONENE C10H16 DLIMENE

TERPINOLENE C10H16 TERPOLIN
alpha-PINENE C10H16 PINENE APINENE
beta-PINENE C10H16 BPINENE
CAMPHENE C10H16 CAMPHENE

alpha-PHELLANDRENE C10H16 APHELDR
ETHYLENEDIAMINETETRAACETIC ACID C10H16N2O8 EDATAA
CAMPHOR C10H16O CAMPHOR
DIPROPYL MALEATE C10H16O4 DPMALATE
cis-DECAHYDRONAPHTHALENE C10H18 CISD CDECALIN
trans-DECAHYDRONAPHTHALENE C10H18 TRND TDECALIN

SEBACIC ACID C10H18O4 SEBACIC C10DHOAC
CAPRYLONITRILE C10H19N CPNR CAPNTR CAPNITRL
MALATHION C10H19O6PS2 MALTHION
sec-BUTYLCYCLOHEXANE C10H20 SBCH SBCYHXAN
1-DECENE C10H20 DEC1 1DECENE

tert-BUTYLCYCLOHEXANE C10H20 TBCH TBCYHXAN
ISOBUTYLCYCLOHEXANE C10H20 IBCH IBCYHXAN
n-BUTYLCYCLOHEXANE C10H20 BCH BCYHXAN
CYCLODECANE C10H20 CYCDECAN
1-DECANAL C10H20O DECANAL

L-MENTHOL C10H20O MENTHOL
ISOPENTYL ISOVALERATE C10H20O2 IPIVALRT
n-DECANOIC ACID C10H20O2 DECANOIC C10ACID
HEPTYL PROPIONATE C10H20O2 HPPRNT
PENTYL VALERATE C10H20O2 PNVALRAT

ETHYL OCTANOATE C10H20O2 EOCTNOAT
OCTYL ACETATE C10H20O2 OCACTAT
HEXYL BUTYRATE C10H20O2 HXBUTRAT
2-ETHYLHEXYL ACETATE C10H20O2 EHAC EHOAC 2EHACTAT
p-MENTHANE HYDROPEROXIDE C10H20O2 PMHYPROX

n-NONYL FORMATE C10H20O2 NOFORMT
DIETHYLENE GLYCOL MONOBUTYL ETHER ACETATE C10H20O4 DEGMBEAC
2,2-DIMETHYLOCTANE C10H22 22DMO


3,3,5-TRIMETHYLHEPTANE C10H22 TMHP 335MHP
2,2,3,3-TETRAMETHYLHEXANE C10H22 TEMH 2233MHX
n-DECANE C10H22 DECA DECANE NC10
3-METHYLNONANE C10H22 3MN 3MNONANE

ISOPHORONEDIAMINE C10H22N2 IPDA IPDAMN IPHRDAMN
DI-n-PENTYL ETHER C10H22O DPNE DPNETHR
ISODECANOL C10H22O IDECANOL
DI-ISOPENTYL ETHER C10H22O DIPNETHR DIPNE
1-DECANOL C10H22O DALC DECANOL DECLALC

8-METHYL-1-NONANOL C10H22O 8M1C9OH
ETHYLENE GLYCOL 2-ETHYLHEXYL ETHER C10H22O2 EG2EHE
ETHYLENE GLYCOL DI-n-BUTYL ETHER C10H22O2 EGDBE
DIPROPYLENE GLYCOL t-BUTYL ETHER C10H22O3 DPGTBE
TRIPROPYLENEGLYCOL MONOMETHYL ETHER C10H22O4 TPGME

TETRAETHYLENE GLYCOL DIMETHYL ETHER C10H22O5 TETGDME
n-DECYL MERCAPTAN C10H22S C10SH
DIISOPENTYL SULFIDE C10H22S DIPNSULF
n-DECYLAMINE C10H23N DECAM C10AMINE

DIAMYLAMINE C10H23N DAAM
DECAMETHYL TETRASILOXANE C10H30O3Si4 DMTSN
DECAMETHYL CYCLOPENTASILOXANE C10H30O5Si5 DMCPSLN
p-ISOPROPENYLSTYRENE C11H12 PISOPRST

n-BUTYL BENZOATE C11H14O2 BOBZ BUOBZAT BBENZOAT
n-PENTYLBENZENE C11H16 PNBZ PNBENZEN
p-tert-AMYLPHENOL C11H16O PTAMPHN
2-ETHYLHEXYL ACRYLATE C11H20O2 EHAA EHOACA 2EHACRAT
HEXYLCYCLOPENTANE C11H22 HXCP HXCYPNT

1-UNDECENE C11H22 UND1 1UNDECEN
1-UNDECANAL C11H22O C11ALD
HEXYL VALERATE C11H22O2 HXVALRAT
OCTYL PROPIONATE C11H22O2 OCPRPNT
UNDECANOIC ACID C11H22O2 C11ACID UNDCNOIC

ETHYL NONANOATE C11H22O2 ENONNOAT
n-DECYL FORMATE C11H22O2 DECFORMT
METHYL DECANOATE C11H22O2 MDECOATE
n-NONYL ACETATE C11H22O2 NONACTAT
n-UNDECANE C11H24 UNDC UNDECANE NC11

1-UNDECANOL C11H24O UNDECNOL
HEPTYL BUTYRATE C11H24O2 HPBUTRAT
UNDECYL MERCAPTAN C11H24S C11SH
UNDECYLAMINE C11H25N C11AMINE
1,5-NAPHTHALENE DIISOCYANATE C12H6N2O2 15NPDICY

ACENAPHTHALENE C12H8 ACENAPHT
DIBENZOFURAN C12H8O DBZFURAN
DIBENZOTHIOPHENE C12H8S DIBZTHIO
DIBENZOPYRROLE C12H9N CARBAZOL DBNZPYR
4,4’-DINITRODIPHENYLAMINE C12H9N3O4 44DNPHAM

ACENAPHTHENE C12H10 ACENAP
BIPHENYL C12H10 BIPH BIPHENYL
AZOBENZENE C12H10N2 AZOBNZ
o-NITRODIPHENYLAMINE C12H10N2O2 ONDPAM
p-NITRODIPHENYLAMINE C12H10N2O2 PNDPAM

DIPHENYL ETHER C12H10O DPHE DPHETHER
DIPHENYLAMINE C12H11N DPHAMINE
p-AMINODIPHENYL C12H11N PAMDP
1,3-DIPHENYLTRIAZENE C12H11N3 13DPTZN
p-AMINOAZOBENZENE C12H11N3 PABZ

p-AMINODIPHENYLAMINE C12H12N2 PAMDPHEN

BENZIDINE C12H12N2 BENZIDIN
HYDRAZOBENZENE C12H12N2 HYAZBZ
1,2,3-TRIMETHYLINDENE C12H14 123TMIND
DIETHYL PHTHALATE C12H14O4 DEPT DEPHTHAT
BIS-(2-HYDROXYETHYL) TEREPHTHALATE C12H14O6 BHET

CYCLOHEXYLBENZENE C12H16 CHXBNZ
p-tert-BUTYLSTYRENE C12H16 4TBUTSTY
4-ISOBUTYLSTYRENE C12H16 4IBUTSTY
p-tert-BUTYL ETHYLBENZENE C12H18 PTBUTEBZ

m-DIISOPROPYLBENZENE C12H18 MDIPBN
p-DIISOPROPYLBENZENE C12H18 PDIPBN
n-HEXYLBENZENE C12H18 HXBNZN
m-DIISOPROPYL BENZENE HYDROPEROXIDE C12H18O2 MDIBZPOX
P-DIISOPROPYLBENZENE HYDROPEROXIDE C12H18O2 PDIBZPOX
2-CYCLOHEXYL CYCLOHEXANONE C12H20O 2CYHCYHO

DIBUTYL MALEATE C12H20O4 DBUTMAL
1,1-PEROXYDICYCLOHEXYLAMINE C12H21NO2 PDCA 11PDCA 11PXDCHA
11-CYANOUNDECANOIC ACID C12H21NO2 CUDA 11CNUDAC 11CN11AC
BICYCLOHEXYL C12H22 BICHXL BICYHXL
SUCROSE C12H22O11 SUCROSE

DICYCLOHEXYLAMINE C12H23N DCHAM
HEPTYLCYCLOPENTANE C12H24 HPCP HPCYPT
1-DODECENE C12H24 DDC1 1DODECEN
1-DODECANAL C12H24O C12ALD DODECAL
n-DODECANOIC ACID C12H24O2 DDAC LAURIC HDDAC HODDAC

HEPTYL VALERATE C12H24O2 HPVALRAT
DECYL ACETATE C12H24O2 DECACTAT
12-AMINODODECANOIC ACID C12H25NO2 ADAC 12AMDDAC 12AM12AC
n-DODECANE C12H26 DDEC DODECANE NC12
2,2,4,6,6-PENTAMETHYLHEPTANE C12H26 PMHP 22466MHP

DI-n-HEXYL ETHER C12H26O DHXE HXETHER HXE
1-DODECANOL C12H26O DODA DODECNOL DODECALC
OCTYL BUTYRATE C12H26O2 OCBUTRAT
DIETHYLENE GLYCOL DI-n-BUTYL ETHER C12H26O3 DEGDBE
n-DODECYL MERCAPTAN C12H26S C12SH C12THIOL

tert-DODECYL MERCAPTAN C12H26S TC12SH
TRI-n-BUTYL BORATE C12H27BO3 TBBORATE
DODECYLAMINE C12H27N C12AMINE LAURAM
TRI-n-BUTYLAMINE C12H27N TBAM TRBAMIN TRBAMINE
DODECAMETHYL PENTASILOXANE C12H36O4Si5 DDMPSN

DODECAMETHYLCYCLOHEXASILOXANE C12H36O6Si6 DDMCHSLN
ACRIDINE C13H9N ACRIDINE
2,6-DIETHYLNAPHTHALENE C14H16 26DENP
FLUORENE C13H10 FLUORENE
BENZOPHENONE C13H10O BNZPHENO
DIPHENYLMETHANE C13H12 DPHM DPHMETHN

N-METHYL DIPHENYLAMINE C13H13N NMDPHAMN
IBUPROFEN C13H18O2 IBUPROFN
n-HEPTYLBENZENE C13H20 C7BZ

OCTYLCYCLOPENTANE C13H26 OCP OCCYPNTN
1-TRIDECENE C13H26 TDC1 1TRDECEN
1-TRIDECANAL C13H26O C13ALD
OCTYL VALERATE C13H26O2 OCVALRAT
n-TRIDECANOIC ACID C13H26O2 C13ACID TRDCNOIC

n-BUTYL NONANOATE C13H26O2 NBNONATE
METHYL DODECANOATE C13H26O2 MLAURATE
n-TRIDECANE C13H28 TRDC TRIDECAN NC13
1-TRIDECANOL C13H28O 1TRDECNL

ANTHRAQUINONE C14H8O2 ANTQUIN
ANTHRACENE C14H10 ANTH ANTHRCEN
DIPHENYLACETYLENE C14H10 DPHACET TOLANE
PHENANTHRENE C14H10 PHAN PHNANTHR
BENZOYL PEROXIDE C14H10O4 BZPOX
trans-STILBENE C14H12 TSTILBEN

cis-STILBENE C14H12 CSTILBEN
BENZYL BENZOATE C14H12O2 BNZBZOAT
1,1-DIPHENYLETHANE C14H14 DPHENET
1,2-DIPHENYLETHANE C14H14 12DPHNLE
DIBENZYL ETHER C14H14O DBZLETHR

DIBENZYLAMINE C14H15N DBZAMIN
1-n-BUTYLNAPHTHALENE C14H16 1BNP 1BNAPHTH
2-BUTYLNAPHTHALENE C14H16 2BNP 2BNAPHTH
DIPROPYL PHTHALATE C14H18O4 DPPHTH
DIAMANTANE C14H20 DIAMTANE

n-OCTYLBENZENE C14H22 DIPPHTH
p-tert-OCTYLPHENOL C14H22O PTOPHN
1-TETRADECENE C14H28 TED1 1TEDECEN
NONYLCYCLOPENTANE C14H28 NOCP NOCYPNTN
n-TETRADECANOIC ACID C14H28O2 MYRISTIC C14ACID

n-TETRADECANE C14H30 TDCN TETDECAN NC14
1-TETRADECANOL C14H30O TETDCNOL
TETRADECYLAMINE C14H31N C14AMINE
TETRADECAMETHYL HEXASILOXANE C14H42O5Si6 TDMHSLN
DIPHENYLMETHANE-4,4’-DIISOCYANATE C15H10N2O2 DPM44DCN

1-PHENYLINDENE C15H12 1PLIND
4-ISOPROPYL DIPHENYL C15H16 4IPDPH
p-CUMYLPHENOL C15H16O PCPH PCPHENOL PCUPHNOL
BISPHENOL A C15H16O2 BSPHNOLA
1-n-PENTYLNAPHTHALENE C15H18 1PNAP

n-NONYLBENZENE C15H24 C9BZ
2,6-DI-tert-BUTYL-p-CRESOL C15H24O BHT STAVOX
NONYLPHENOL C15H24O C9PHNOL
1-PENTADECENE C15H30 PDC1 1PNDECEN
DECYLCYCLOPENTANE C15H30 DCCP DCCYPNTN

PENTADECANOIC ACID C15H30O2 C15ACID PNDCNIOC
n-PENTADECANE C15H32 PNDC PENDECAN NC15
1-PENTADECANOL C15H32O PNTDECNL
TRIAMYLAMINE C15H33N TAAM
FLUORANTHENE C16H10 FLUANTHE

PYRENE C16H10 PYRENE
1-PHENYLNAPHTHALENE C16H12 1PHNAP
1-n-HEXYLNAPHTHALENE C16H20 1HNP 1HXNAPHT
2-HEXYLNAPHTHALENE C16H20 2HNP 2HXNAPHT
DIISOBUTYL PHTHALATE C16H22O4 DIBPHTAT

DIBUTYL PHTHALATE C16H22O4 DBPT DBPHTHAT
1-n-HEXYL-1,2,3,4-TETRAHYDRONAPHTHALENE C16H24 NC6THNP
n-DECYLBENZENE C16H26 C10BNZN
n-DECYLCYCLOHEXANE C16H32 C10CYH
1-HEXADECENE C16H32 HDC1 1HXDECEN

n-HEXADECANOIC ACID C16H32O2 C16ACID PALMITIC
n-HEXADECANE C16H34 HXDC HXDECANE NC16
1-HEXADECANOL C16H34O HXDECNOL
DI-n-OCTYL ETHER C16H34O DOCTE

HEXADECAMETHYL HEPTASILOXANE C16H48O6Si7 HDMHSLN
n-UNDECYLBENZENE C17H28 C11BZ
DODECYLCYCLOPENTANE C17H34 DDCP DDCYPNTN
1-HEPTADECENE C17H34 HPD1
n-HEPTADECANOIC ACID C17H34O2 C17ACID MARGARIC
ISOPROPYL MYRISTATE C17H34O2 ISOPMYRI

n-HEPTADECANE C17H36 HPDC HDECANE NC17
1-HEPTADECANOL C17H36O HPDA HPDECNOL HPDECALC
CHRYSENE C18H12 CHRYSENE
4,4’-DINITROTRIPHENYLAMINE C18H13N3O4 44DNTPAM
p-TERPHENYL C18H14 PTPH PTERPHNL

m-TERPHENYL C18H14 MTPH MTERPHNL
o-TERPHENYL C18H14 OTPH OTERPHNL
TRIPHENYLPHOSPHINE OXIDE C18H15OP TPHPHOX
TRIPHENYL PHOSPHATE C18H15O4P TPHPHOS
TRIPHENYLPHOSPHINE C18H15P TPHPHSPN

N,N’-DIPHENYL-p-PHENYLENEDIAMINE C18H16N2 NNDPPDA
2,4-DIPHENYL-4-METHYLPENTENE-1 C18H20 24DPH4MP
2,3-DIMETHYL-2,3-DIPHENYLBUTANE C18H22 DM23DPB
DICUMYL PEROXIDE C18H22O2 DCPEROX
n-DODECYLBENZENE C18H30 DDBZ DODBNZ

LINOLENIC ACID C18H30O2 LINOLENI
LINOLEIC ACID C18H32O2 LINOLEIC
OLEIC ACID C18H34O2 OLEIC OLEHOAC
DIBUTYL SEBACATE C18H34O4 DC4SEBCA
DIHEXYL ADIPATE C18H34O4 DHEXADP

TRIDECYLCYCLOPENTANE C18H36 TRCP TDCYPNTN
1-OCTADECENE C18H36 OCD1 1OCDECEN
STEARIC ACID C18H36O2 STEARIC C18ACID
n-OCTADECANE C18H38 OCDC OCTDECAN NC18
DINONYL ETHER C18H38O DNONETH

1-OCTADECANOL C18H38O 1ODA 1OCDCNOL 1OCDCALC
OCTADECAMETHYL OCTASILOXANE C18H54O7Si8 ODMOSLN
TRIPHENYLMETHANE C19H16 TRIPHM
2-NONYLNAPHTHALENE C19H26 2NNP 2NONAPHT
1-n-NONYLNAPHTHALENE C19H26 1NNP 1NNAPHTH

n-TRIDECYLBENZENE C19H32 C13BNZN
METHYL OLEATE C19H36O2 MOLEATE
1-NONADECENE C19H38 NONDE1
TETRADECYLCYCLOPENTANE C19H38 TDCP TEDCYPNT
NONADECANOIC ACID C19H38O2 C19ACID

n-NONADECANE C19H40 NODC NONDECAN NC19
1-NONADECANOL C19H40O NONDECNL
TRIPHENYLETHYLENE C20H16 TRIPHET
1,1,2-TRIPHENYLETHANE C20H18 TPHET
1-n-DECYLNAPHTHALENE C20H28 C10NAPH

ABIETIC ACID C20H30O2 ABIETIC
DEHYDROABIETYLAMINE C20H31N DHABIEAM
n-TETRADECYLBENZENE C20H34 C14BENZ
DIOCTYLSODIUM SULFOSUCCINATE C20H37NaO7S DONASSUC
CETYL METHACRYLATE C20H38O2 CETMACRY

PENTADECYLCYCLOPENTANE C20H40 PDCP PNDCYPNT
1-EICOSENE C20H40 1EICOSE
n-EICOSANIC ACID C20H40O2 C20ACID
n-EICOSANE C20H42 EICS EICOSANE NC20

1-EICOSANOL C20H42O 1EIC 1EICNOL 1EICLALC
DIISODECYL PHTHALATE C20H46O4 DISC10PT
TRI-o-CRESYL PHOSPHATE C21H21O4P TCRSPHS
n-PENTADECYLBENZENE C21H36 C15BENZ
HEXADECYLCYCLOPENTANE C21H42 HDCP HXDCYPNT
HENEICOSANE C21H44 NC21 HENEICOS

DIHEPTYL PHTHALATE C22H34O4 DHP
n-HEXADECYLBENZENE C22H38 C16BENZ
DI(2-ETHYLHEXYL)ADIPATE C22H42O4 OCTADIPT
BEHENIC ACID C22H44O2 BEHENIC C22ACID
n-BUTYL STEARATE C22H44O2 BUSTRAT

DOCOSANE C22H46 NC22 DOCOSAN
n-HEPTADECYLBENZENE C23H40 C17BENZ
TRICOSANE C23H48 NC23 TRICOSAN
DIISOOCTYL PHTHALATE C24H38O4 DIOP DIOPHTAT
DIOCTYL PHTHALATE C24H38O4 D2EHPHAT

DIOCTYL PHTHALATE C24H38O4 DOP DOPHTH
DIOCTYL TEREPHTHALATE C24H38O4 DOTERP
n-OCTADECYLBENZENE C24H42 C18BENZ
DINONYLPHENOL C24H42O DC9PHEN
TETRACOSANE C24H50 NC24 TETCOSAN

TETRAPHENYLMETHANE C25H20 TETPHM
n-PENTACOSANE C25H52 NC25
TETRAPHENYLETHYLENE C26H20 TETPNETE
1,1,2,2-TETRAPHENYLETHANE C26H22 TETPHET
DI-n-NONYL PHTHALATE C26H42O4 DNP

n-HEXACOSANE C26H54 NC26
CHOLESTEROL C27H46O CHOLESRL
n-HEPTACOSANE C27H56 NC27
DIDECYL PHTHALATE C28H46O4 DDPT DDPHTHAT
n-OCTACOSANE C28H58 NC28

n-NONACOSANE C29H60 NC29
SQUALANE C30H62 SQUALANE
n-TRIACONTANE C30H62 NC30
n-DOTRIACONTANE C32H66 NC32
n-HEXATRIACONTANE C36H74 NC36

CALCIUM Ca CALCIUM
CALCIUM CHLORIDE CaCl2 CACL2
CALCIUM HYPOCHLORITE CaCl2O2 CAHYPCLD
CALCIUM FLUORIDE CaF2 CAF2
CALCIUM HYDROXIDE CaH2O2 CAHYDROX

CALCIUM OXIDE CaO CAO
CALCIUM SULFATE CaO4S CASO4
CUPROUS CHLORIDE ClCu CUCL
PERCHLORYL FLUORIDE ClFO3 PERCLFL
HYPOCHLOROUS ACID ClHO HCLO

CHLOROSULFONIC ACID ClHO3S HCLSO3
PERCHLORIC ACID ClHO4 HCLO4
AMMONIUM CHLORIDE ClH4N NH4CL
HYDROXYLAMINE HYDROCHLORIDE ClH4NO HYDAMHCL
AMMONIUM PERCHLORATE ClH4NO4 NH4CLO4

POTASSIUM CHLORIDE ClK KCL
POTASSIUM CHLORATE ClKO3 KCLO3
NITROSYL CHLORIDE ClNO NOCL NITRSLCL
SODIUM CHLORIDE ClNa NACL

SODIUM HYPOCHLORITE ClNaO NACLO
SODIUM CHLORATE ClNaO3 NACLO3
CHLORINE DIOXIDE ClO2 CLO2
CHLORINE Cl2 CL2 CHLORINE
CUPRIC CHLORIDE Cl2Cu CUCL2
DICHLOROSILANE Cl2H2Si DCLSILA

THIONYL CHLORIDE Cl2OS THIOCL
SULFURYL CHLORIDE Cl2O2S SULNYCL
SULFUR DICHLORIDE Cl2S SULFDICL
GALLIUM TRICHLORIDE Cl3Ga GACL3
TRICHLOROSILANE Cl3HSi TRCLSIL

NITROGEN TRICHLORIDE Cl3N NCL3
PHOSPHORUS OXYCHLORIDE Cl3OP POCL3
VANADIUM OXYTRICHLORIDE Cl3OV VOCL3
PHOSPHORUS TRICHLORIDE Cl3P PHOSTRCL
PHOSPHORUS THIOCHLORIDE Cl3PS PSCL3

ANTIMONY TRICHLORIDE Cl3Sb ANTRICL
TITANIUM TRICHLORIDE Cl3Ti TICL3
SILICON TETRACHLORIDE Cl4Si SITC SICL4 SITETRCL
STANNIC CHLORIDE Cl4Sn SNCL4
TITANIUM TETRACHLORIDE Cl4Ti TICL4

VANADIUM TETRACHLORIDE Cl4V VCL4
PHOSPHORUS PENTACHLORIDE Cl5P PCL5
CHROMIUM TRIOXIDE CrO3 CRO3
SODIUM DICHROMATE Cr2Na2O7 NADCRMAT
CESIUM Cs CESIUM CAESIUM

CUPRIC SULFATE CuO4S CUSO4
DEUTERIUM D2 D2 DEUTRIUM
DEUTERIUM OXIDE D2O D2O DTRIUMOX
FLUOSULFONIC ACID FHO3S HFSO3
SODIUM FLUORIDE FNa NAF

FLUORINE F2 F2 FLUORINE
OXYGEN FLUORIDE F2O OF2
NITROGEN TRIFLUORIDE F3N NF3 NITRIF
TETRAFLUOROHYDRAZINE F4N2 TETFHYD
SILICON TETRAFLUORIDE F4Si SIF4

NIOBIUM PENTAFLUORIDE F5Nb NBF5 NIOPNF
SULFUR HEXAFLUORIDE F6S SF6 SULFHXF
URANIUM HEXAFLUORIDE F6U UF6
IRON Fe IRON FE
FERROUS OXIDE FeO FEO

FERROUS SULFATE FeO4S FESO4
FERRIC OXIDE Fe2O3 FE2O3
GERMANIUM Ge GERMANM
GERMANIUM TETRAHYDRIDE GeH4 GEH4
HYDROGEN BROMIDE HBr HBR HYBROMID

HYDROGEN CHLORIDE HCl HCL HYCHLORD
HYDROGEN DEUTERIDE HD HD
HYDROGEN FLUORIDE HF HF HYFLUORD
HYDROGEN IODIDE HI HI HYIODIDE
POTASSIUM HYDROXIDE HKO KOH

DIPOTASSIUM PHOSPHATE HK2O4P DPOPHOS
NITROUS ACID HNO2 HNO2
NITRIC ACID HNO3 HNO3 NITRIC
NITROSYLSULFURIC ACID HNO5S NSYLS

SODIUM HYDROXIDE HNaO NAOH
SODIUM BISULFITE HNaO3S NAHSO3
SODIUM BISULFATE HNaO4S NAHSO4
DISODIUM PHOSPHATE HNa2O4P DNAPHOS
HYDROGEN H2 H2 HYDROGEN
HYDROGEN(PARA) H2 H2PARA
SODIUM AMIDE H2NNa NANH2
MONOSODIUM PHOSPHATE H2NaO4P NAH2PO4
WATER H2O H2O WATER H20
HYDROGEN PEROXIDE H2O2 H2O2 HYPEROXD
SULFURIC ACID H2O4S H2SO4 SULFURIC

HYDROGEN SULFIDE H2S H2S HYSULFID
HYDROGEN SELENIDE H2Se SELANE
AMMONIA H3N NH3 AMMONIA
HYDROXYLAMINE H3NO HYDROAM
SULFAMIC ACID H3NO3S SULFAMAC

HYPOPHOSPHOROUS ACID H3O2P H3PO2
PHOSPHOROUS ACID H3O3P H3PO3
PHOSPHORIC ACID H3O4P H3PO4
PHOSPHINE H3P PHOSPHIN
HYDRAZINE H4N2 N2H4 HYDRAZIN

AMMONIUM NITRATE H4N2O3 NH4N2O3
SILANE H4Si SILANE
AMMONIUM HYDROXIDE H5NO NH5O
AMMONIUM BISULFITE H5NO3S NH5SO3
AMMONIUM BISULFATE H5NO4S NH5SO4

AMMONIUM PHOSPHATE H6NO4P NH6PO4
DISILANE H6Si2 DISILANE
AMMONIUM SULFITE H8N2O3S AMSULFIT
AMMONIUM SULFATE H8N2O4S AMSULFAT
DIAMMONIUM PHOSPHATE H9N2O4P DAMPHOS

HELIUM-4 He HE HE4 HELIUM HELIUM4
HELIUM-3 He HELIUM3
MERCURY Hg MERCURY
IODINE I2 I2 IODINE
POTASSIUM IODIDE IK KI
SODIUM IODIDE INa NaI
POTASSIUM K K
KRYPTON Kr KR KRYPTON
LITHIUM Li LITHIUM
ALPHANOL MIXTURE ALPH ALPHANOL

THERMINOL VP-1 MIXTURE VP1 THRMVP-1
AIR MIXTURE AIR

DOWTHERM G MIXTURE DTG DOWG DOWTHRMG
DOWTHERM HT MIXTURE DTHT DOWHT DOWTHHT
DOWTHERM J MIXTURE DTJ DOWJ DOWTHRMJ

DOWTHERM LF MIXTURE DTLF DOWLF DOWTHLF
DOWTHERM A MIXTURE DTA DOWA DOWTHRMA
MAGNESIUM NITRATE MgN2O6 MGNITR
MAGNESIUM OXIDE MgO MGO
MAGNESIUM SULFATE MgO4S MGSO4

SODIUM NITRITE NNaO2 NANO2
SODIUM NITRATE NNaO3 NANO3
NITRIC OXIDE NO NO NITROXID
NITROGEN DIOXIDE NO2 NO2 NITRDIOX
NITROGEN N2 N2 NITROGEN
NITROUS OXIDE N2O N2O NITRSOXD
NITROGEN TRIOXIDE N2O3 NITTO
NITROGEN TETROXIDE N2O4 DNTETOX
NITROGEN PENTOXIDE N2O5 NITPO
SODIUM Na NA SODIUM
SODIUM PEROXIDE Na2O2 NA2O2
SODIUM THIOSULFATE Na2O3S2 NA2S2O3
SODIUM SILICATE Na2O3Si NASILICA
SODIUM SULFATE Na2O4S NA2SO4
SODIUM HYDROSULFITE Na2O4S2 NA2S2O4

SODIUM SULFIDE Na2S NA2S
TRISODIUM PHOSPHATE Na3O4P TNAPHOS
TETRASODIUM PYROPHOSPHATE Na4O7P2 TTNAPHOS
SODIUM TRIPOLYPHOSPHATE Na5O10P3 NATPPHOS
SODIUM HEXAMETAPHOSPHATE Na6O18P6 NAHMPHOS

NEON Ne NEON NE
OXYGEN O2 O2 OXYGEN
SULFUR DIOXIDE O2S SO2 SULFDIOX
SILICON DIOXIDE O2Si SIO2
TITANIUM DIOXIDE O2Ti TIO2

ZINC OXIDE OZn ZNO
OZONE O3 O3 OZONE
SULFUR TRIOXIDE O3S SO3 SULFTROX
ZINC SULFATE O4SZn ZNSO4
PHOSPHORUS PENTOXIDE O10P4 PPO

PHOSPHORUS P PHOSPHRS
PHOSPHORUS PENTASULFIDE P4S10 PPS
RUBIDIUM Rb RB RUBIDIUM
SULFUR S SULFUR
ANTIMONY TRICHLORIDE SbCl3 SBCL3

SILICON Si SILICON
VANADIUM V VANADIUM
XENON Xe XE XENON
ZINC Zn ZINC


1.6 Petroleum Component
Properties
General Information
Petroleum components may be defined on the PETROLEUM statement
(Chapter 1.2), or derived from assay stream data (Chapter 5). They are
characterized by the program to generate pseudocomponent properties accord-
ing to the methods described in this chapter. Although the default charac-
terization methods are suitable for most petroleum applications, the user has
the flexibility to choose other methods, if desired.
Keyword Description
Petroleum Component Characterizations (optional)
CUTPOINTS TBPCUTS(unit)= to, t1, ncuts {/t2, ncuts/...},
{CUTSET=SIMSCI}
{BLEND=name}, {DEFAULT}
CUTPOINTS TBPCUTS(F)=100,800,28/1200,8/1600,4 (default)
or equivalent in SI and Metric units
This statement is optional and is used to define TBP cut points for petroleum
components derived by the program from input stream ASTM/TBP data. The
temperature dimension defaults to problem units.
TBPCUTS Defines the TBP cut points for petroleum components.
t0, t1 Beginning and ending temperatures for the first
group of cut points.
tn The ending temperature for the current group of
cut points. The beginning temperature will be tn-1.
ncuts An integer value representing the number of
cuts in each group. The default is 1. The maxi-
mum value is unlimited.
CUTSET This keyword selects the default set of cutpoints.
SIMSCI The default SIMSCI cutpoint set.
BLEND This keyword designates a blend name. If a CUTPOINTS
statement without the BLEND keyword is given, it becomes
the default cutpoint range. All blends not defined with CUT-
POINTS statements will use this statement instead. This is
exactly equivalent to providing a TBPCUTS statement in ver-
sions of PRO/II prior to v3.3. See Chapter 5 for more
information.
name A blend name. It should contain a maximum of 12
characters, and should not contain any embed-
ded blanks. Each PROPERTY statement in the
Stream Data Category of input with a BLEND or

February 1997 Petroleum Component Properties 85
XBLEND entry of ‘‘name’’ will use the cut points
generated by the CUTPOINTS statement with
BLEND=‘‘name’’.
DEFAULT This keyword designates the default blend. Any assay stream
without a blend name will be assigned to the default blend.
Note: It is not necessary to have a CUTPOINTS statement for every blend. If the
CUTPOINTS statement is not present, the standard default cut points will be
used. The PROPERTY statement causes the components to be loaded into
the blend. The CUTPOINTS statement BLEND name designation does not
cause the components to be loaded up into the blend.
The user should try to define the temperatures such that they encompass the TBP
ranges for all stream assay data. If not, the portions outside the defined temperature
ranges will be included with the first and last components. For details of entering the
stream assay data, see Chapter 5.
ASSAY FIT= SPLINE or QUADRATIC or
PDF(NONE, IP, EP, BOTH),
CHARACTERIZE= SIMSCI or CAVETT or LK,
MW= SIMSCI or EXTAPI or CAVETT,
CONVERSION= API87 or API63 or EDOK,
GRAVITY= WATSONK or PRE301,
{TBPIP= 1, TBPEP= 98}, {NBP=LV or MID}
This statement is optional and is used to select various calculational methods
pertaining to petroleum characterization.
FIT Select the curve fitting procedure for user supplied assay
data. From these curves, the amounts of pseudocompo-
nents boiling in the cut ranges specified by the TBPCUTS
statement can be determined by integration. The methods
are explained below:
SPLINE Cubic spline fits for all internal points and
normal probability distribution for extrapola-
tion beyond the first and last data points.
Constant first and second derivatives at the
knots are assumed. This method is default.
QUADRATIC Successive quadratic approximations to the
shape of the input assay curve are made.
PDF (NONE A Probability Density Function is fitted by
or IP least squares techniques to all points on the
or EP curve supplied. The argument indicates how
or BOTH) the end points should be treated during
curve fitting. The default of NONE means
that neither the initial point (IP) nor the end
point (EP) are to be considered fixed points.
Entering IP or EP or BOTH will cause the
fitting program to consider the initial, end,
or both as fixed, and the resulting curve
will pass through the specified point or
points. If the initial or end point is not de-
fined for an assay, and the IP, EP or
BOTH entry is used, the curve will first
86 Petroleum Component Properties February 1997
extrapolate linearly to the undefined end
point and then hold this point fixed for the
PDF fitting.
CHARACTERIZE This entry defines the methods for calculating pseudo-
component critical properties and enthalpy curves. The al-
lowable entries are:
SIMSCI A SimSci developed method (also known
as the Twu method) is used to predict the
properties listed above. This is the de-
fault method.
CAVETT Critical constants, TC, PC, ZC and ideal
gas enthalpies, are calculated with
CAVETT method. Yen-Alexander is used
for vapor pressure. The Edmister method
is used for acentric factor.
LK Lee-Kesler method is used to predict the
properties listed above.
MW This entry is used to select the method for estimating mo-
lecular weight from boiling point and Watson K-value in
the absence of user supplied molecular weights.
SIMSCI This is the default method. It was de-
veloped by SimSci to match the API Techni-
cal Data Book method for 300 to 800 F
boiling components, and it better matches
the available field data, both above and be-
low that temperature range.
EXTAPI 1980 API Technical Data Book method
with adjustment for components boiling
below 300 F to better match known pure
component data.
CAVETT Old (pre-1980) API Technical Data Book
method.
CONVERSION This entry is used to select the method for interconver-
sion between ASTM-D86 and TBP distillation curves.
API87 The 1987 API Technical Data Book
method (default).
API63 The Edmister correlations recommended in
the API Technical Data Book prior to 1987.
EDOK The Edmister-Okamoto correlation.
GRAVITY This entry is used to designate the method for assigning
gravities to each petroleum component set of a given as-
say stream when only the average gravity is given.
WATSONK Assumes constant Watson K for all com-
ponents based on TBP temperatures.

PRE301 This method assumes constant Watson K
for all components based on ASTM tem-
peratures. This option provides compati-
bility with the PROCESS flowsheet
simulator prior to PRO/II v3.01 and
PIPEPHASE v6.0x.
TBPIP=1, These values define the volume percents for determining
TBPEP=98 the initial point (IP) and end point (EP) temperatures when
specifying streams and reporting assay curves at output
time. The initial point must be within the range 0.01-5%. The
endpoint must be between 95-99.99%. Defaults are 1% and
98% respectively. As the IP and EP approach the theoretical
limits of 0% and 100%, the points are increasingly unstable
and non-reproducible.
NBP This entry is used to designate the method used for calcu-
lating the normal boiling point of narrow cuts.
LV NBP calculated from the volume average. This
is the default.
MID NBP calculated from the midpoint of the initial
and final boiling points of the narrow cut.
Component Definition for Synfuel Components (optional)

SYNCOMP COMP#, {NAME, MW, DENS}, NBP, {TYPE,
ZNUM, CNUM}
SYNCOMP Supplies data for a synfuel component of a specific type.
COMP# This entry specifies the number of the compo-
nent in sequence. This entry is required.
NAME This entry supplies the component name and
may contain up to 12 alphanumeric characters.
This entry is optional.
MW The component molecular weight. This entry is
optional.
DENS This entry supplies the standard liquid density
of the component. The dimensional units of the
density are the same as that given using the
XDENS keyword on the DIMENSION statement
in the General Data Category of input. This en-
try is optional.
NBP This entry supplies the normal boiling point of
the component. The dimensional units are the
same as the problem input temperature units.
This entry is required.

TYPE This optional entry specifies the component
type number 1 to 12 described below:
1 - Paraffins
2 - Olefins
3 - Naphthenes
4 - Aromatics
5 - Naphthenoaromatics
6 - Cyclopentanes
7 - Cyclohexanes
8 - Furans, Benzofurans, Dibenzofurans
9 - Phenols, Naphthols
10 - Pyrroles, Indoles, Carbazoles
11 - Pyridenes, Quinolines, Acridines
12 - Thiophenes, Benzothiophenes,
Dibenzothiophenes
ZNUM This supplies the hydrogen deficiency number
as given by:
CnH2n+ZNUM
CNUM This entry specifies the carbon number given
by n in the formula above.
For the SYNCOMP statement, the NBP entry plus at least two of the other
five entries from the above list are always required. If the user supplies more
than two entries from the list above along with the required NBP entry, PRO/II
will use the following hierarchy in accepting data:
Hierachial Data Supplied
Order
1. TYPE + CNUM
2. TYPE + ZNUM
3. TYPE + DENS
4. TYPE + MW
5. ZNUM + CNUM
6. ZNUM + DENS
7. ZNUM + MW
8. CNUM + DENS
9. CNUM + MW
10. MW + DENS
For example, the user defines a naphthenoaromatic-type component (SYN01)
with a molecular weight of 700, normal boiling point of 950 F and a carbon
number of 22 using the following statement:
SYNCOMP 1,SYN01,700,,950,5,,22
The user has supplied values for NBP, TYPE, CNUM, and MW. Only the NBP,
TYPE, and CNUM data are therefore accepted using the hierachial rules pre-
viously outlined. The MW data may thus be changed to produce a consistent
set of data with no conflicts.
Note: Commas must be retained when supplying data using the SYNCOMP
statement so that the order of the entry entries is preserved.

Note: If the user does not specify the TYPE, the program will choose the com-
ponent type that best fits the data supplied.
SYNLIQ(W or V or M) COMP#, NAME, MW, DENS, NBP, P, O, N, A
SYNLIQ Supplies data for a synfuel component that is a mixture of

different petroleum types. All entries are required.
COMP# This entry specifies the number of the compo-
nent in sequence. This entry is required.
NAME This entry supplies the component name and
may contain up to 12 alphanumeric characters.
This entry is required.
MW The component molecular weight. This entry is
required.
DENS This entry supplies the standard liquid density
of the component. The dimensional units of the
density are the same as that given using the
XENS keyword on the DIMENSION statement
in the General Data Category of input. This en-
try is required.
NBP This entry supplies the normal boiling point of
the component. The dimensional units are the
same as the problem input temperature units.
This keyword is required.
P This required entry specifies the percent paraf-
fins contained in the component. The basis
corresponds to the units given in the qualifier
for the SYNLIQ keyword. Weight basis is the
default.
O This required entry specifies the percent olefins
contained in the component. The basis
default.
N This required entry specifies the percent
naphthenes contained in the component. The
basis corresponds to the units given in the quali-
fier for the SYNLIQ keyword. Weight basis is
the default.
A This required entry specifies the percent aro-
matics contained in the component. The basis
default.
Note: The percent paraffins, olefins, naphthenes, and aromatics (PONA) must
sum to 100% within tolerance. Otherwise the program will issue an error
message.

The program will issue a warning message if the supplied composition and normal
boiling point do not predict the molecular weight and specific gravity within 5%.
Examples 6.1: Defining TBP Cutpoints

All assay streams are to be divided into pseudocomponents with the following
cutpoints:
TBP Range Width of Desired Cuts Number of Cuts

(F) (F)
100-800 35 20
800-1200 50 8
CUTPOINTSTBPCUTS=100,800,20/1200,8
Note that portions of the assay boiling under 100 F will be included in the first
cut, and those beyond 1200 F will be included in the last cut.
6.2: Set Characterization Defaults
Use quadratic curve fitting, Cavett characterization, the older (1963) API conver-
sion correlations, and adjust the TBP end point calculations to be made at 99%.
ASSAY
FIT= QUADRATIC, CHARACTERIZE= CAVETT, &
CONVERSION= API63, TBPEP= 99


1.7 Solid Component Properties
Note: Solid Components are not recommended with the pressure drop correlations
built into PIPEPHASE. Users can create their own pressure drop correlations to
handle solids using PIPEPHASE’s user-added subroutine feature.
General Information
Components that can exist in the solid phase are identified on the PHASE
statement. They may be ‘‘molecular’’ (molecular weights are given), or ‘‘non-
molecular’’ (molecular weights are not given). Molecular solid components may
exist in any phase, but must be given sufficient component properties to sup-
port the thermodynamic generators used to predict multiphase behavior. Non-
molecular solids may exist only in the solid phase.
Solid attributes are defined in the Component Data Category. For pure compo-
nent data the PROCESS bank is searched first by default (see Table 1.2-1).
However, the PROCESS bank does not have data for VLS components. For
these cases the user should select the SIMSCI bank to search first for pure
component data.
This program supports two classes of solid attributes:
1) Particle size distribution (PSD). The user defines the size intervals for
each grouping of particles. For instance, the first interval could be all parti-
cles between 0.0 and 0.02 mm, the second between 0.02 and 0.10 mm,
etc. In the Stream Data Category, the actual fraction of each solid compo-
nent will be distributed to the corresponding interval. Solids with PSD at-
tributes may be either molecular or non-molecular.
2) User defined GENERAL attributes. These are not used in any of the stand-
ard PRO/II unit operations or calculational procedures, but may be ac-
cessed via User-added Subroutines or In-Line Procedures. A maximum of
100 GENERAL attributes may be provided to each component.
Keyword Description
Solid Attributes (optional)
ATTR COMP= i, j, {PSD(unit)= s0, s1,...,},
GENERAL= 10, {GNAME=text1, text2,...}
Solid attributes may be assigned to each solid component identified on the
PHASE statement. This program supports particle size distribution and gen-
eral, user-defined attributes.
COMP=i,j The component number or range of components having
the attributes described on this ATTR statement. If ‘‘i’’ and
‘‘j’’ are both given, all components from ‘‘i’’ to ‘‘j’’ have
these attributes. If ‘‘j’’ is not given, only component ‘‘i’’ has
these attributes.

February 1997 Solid Component Properties 93
PSD Particle size distribution, defaulting to problem fine length
units. The first range has particles with diameters ranging
from s0 to s1. The second range has particles from s1 to
s2, etc. The last range is sn-1 to sn, where n is the number
of sizes given for this component.
GENERAL Number of user defined solid attributes. Defaults to 10.
Must be less than 100.
GNAME User defined names for each of the GENERAL attributes.
A maximum of 4 alphanumeric characters are allowed. If
the number of GNAME arguments are less than the GEN-
ERAL integer value, in the remaining names are filled in.
The default assigned names are AT01, AT02, etc.
Pure Component Properties (optional - Chapter 1.8)

Table 1.7-1 tabulates the pure component properties required to model different
classes of solid components. See Chapter 1.2, Component Definition, for informa-
tion on entering the different phase classes. See Chapter 1.8, Component Proper-
ties, for information on how to enter individual pure component properties.
Table 1.7-1
Pure Component Properties Data for Solids
Phase Class
Property S LS VLS
CP(S) or
ENTHALPY(S) R R R
DENSITY(S) R R R
MW C R R
NMP C C
FORMATION(L or S) C C
SPGR R R
ENTHALPY(L) R R
DENSITY(L) R R
HFUSION C C
VL properties
per Table 1.8-1 C
R - Required data.
C - Conditional data. May be required by certain unit operations.

94 Solid Component Properties February 1997
Examples 1.7.1: Particle Size Distribution
Component 4 is a solid with particle size distribution from 0 - 500 microns. To
characterize this distribution, it is divided into 5 ranges as follows:
Number Range
(microns)
1 0 - 10
2 10 - 50
3 50 - 100
4 100 - 250
5 250 - 500
ATTR COMP=4, PSD(MIC)=0,10,50,100,250,500
1.7.2: GENERAL Attributes

Component 6 has attributes of moisture, organic content and ash content, ab-
breviated MOIS, ORG and ASH respectively.
ATTR COMP=6, GENERAL=3, GNAME= MOIS, ORG, ASH
1.7.3: Solid Component Enthalpy

The enthalpy of solid components 1 and 2 in BTU/lb are given in the following
table:
Component T=100 F 200 F 300 F
1 122.1 153.3 187.2

2 80.9 - 171.0
ENTHALPY(BTU/LB,S, F) TABULAR=100,200,300/&
1,122.1,153.3,187.2/ 2, 80.9, ,171.0
Note that an extra comma is required as a placeholder since a datum for
component 2 at 140 C is not given.
1.7.4: Component Chapter
This example provides a description of all the attribute features. Seven compo-
nents are specified for the flowsheet. Components 1, 2, 3 and 5 are Library,
while components 4, 6 and 7 are non-library. The default phase is specified as
VL. Component 2 and 6 are LS, 4 and 7 are S and 1 and 3 are VLS. Compo-
nents 4 and 6 are described using a PSD. Default values are used for the
GNAME vector. Components 6 and 7 are described using the GENERAL attrib-
ute of length 5 and 7, respectively. The first three elements in the GENERAL
vector are assigned names, with the remainder being assigned default names.

February 1997 Solid Component Properties 95
TITLE PROJ=SOLIDS, PROB=EX-16.4, USER=SimSci
DIMEN ENGLISH
PRINT STREAM=PART
$
COMPONENT DATA
LIBID 1,WATER/2,NACL/3,HCL/5,METHANE/6, KCL
BANK=SIMSCI,PROCESS
NONLIB 4,COAL/7,PULP
PHASE DEFAULT=VL, VLS=1, LS=2, VLS=3, S=4, LS=6, S=7
ATTR COMP=4, PSD(IN)=0.01, 0.8, 1.0, 5.0
ATTR COMP=6, PSD(MIC)=50.,100.,250.,500., GENERAL=5
ATTR COMP=7, GENERAL=7, GNAME=MOIS,ORG,ASH
$
ENTH(L,J/KG,K,WT) CORR=1, DATA=6,,, 0.49E+03, 0.35E+03
ENTH(S,J/KG,K,WT) CORR=1, DATA=4,,, 0.35E+03, 0.25E+03
$
DENS(L,KG/M3,K,WT) CORR=1, DATA=6,,, 0.75E+03
DENS(S,K,KG/M3,WT) CORR=1, DATA=4,,, 1.25E+03
$
THERMODYNAMIC DATA
METHOD SYSTEM=IDEAL
...

96 Solid Component Properties February 1997
1.8 Component Properties
General Information
The calculation of thermodynamic properties requires various pure component
property data. Pure component data requirements depend on the
thermodynamic methods that are selected. For example, the Soave-Redlich-
Kwong equation of state uses critical temperature, pressure, and acentric
factor or alpha coefficients data, but not normal boiling point temperatures.
Components chosen from the SimSci library or characterized from assay data
normally contain all the data required. Non-library components must be given
user supplied pure component properties.
Data Requirements
See Chapter 1.7, Solid Component Properties, for the special pure component
data requirements for solid forming components.
All vapor/liquid forming components require molecular weight, either specific
gravity or API gravity, a vapor pressure curve, and an ideal enthalpy curve.
Table 1.8-1 lists the pure component data required by each method used for
computing thermodynamic and transport properties. The indicated pure
component data may be retrieved from specified data banks, generated using
FILL options, or supplied by the user. Missing data generate errors that
terminate program execution upon completion of input processing.

February 1997 Component Properties 97
The following legend applies to the Table 1.8-1.
Properties
Legend Keyword Description
Tc TC Critical temperature
Pc PC Critical pressure
ω ACENTRIC Acentric factor
MV MOLVOL Liquid molar volume
Vc VC Critical volume
Zc ZC Critical compressibility factor
Zra RACKETT Rackett parameter
vdW VANDERWAALS van der Waals area and volume
DM DIPOLE Dipole moment
Rad RADIUS Radius of gyration
NBP NBP Normal boiling point (temperature)
SP SOLUPARA Hildebrand solubility parameter
Ho ENTHALPY(V) Ideal vapor enthalpy
Hvap LATENT Latent heat of vaporization
Hl ENTHALPY(L) Saturated liquid enthalpies
VP VP Vapor pressure
SpGr SPGR Specific gravity
API API API gravity
X The user may supply these data in either the

Component Data or the Thermodynamic
Data Category.
C The user may supply these data only in the
Component Data Category.
Either of these symbols (X or C) indicates the data are required and the user
must supply it if it is not otherwise available.

98 Component Properties February 1997
Table 1.8-1
Required Pure Component Data For Property Generators
Method Tc Pc ω MV Vc Zc Zra vdW DM Rad NBP SP
SRK, SRKKD, SRKH, X X X

SRKP, SRKM, SRKS, HEXA X X X
PR, PRH, PRP, PRM X X X
BK10 X X X X
GS X X X X
CS X X X X
BWRS, LKP X X X
IDEAL X
UNIWAALS X X X
NRTL
UNIQUAC, UNQ4 C
WILSON X
VANLAAR C
MARGULES
REGULAR X C
FLORY X
UNIFAC X C
UFT1/2/3 C
UNFV
ALCOHOL
GLYCOL
SOUR
VANTHOFF
SOLDATA
API C C X
COSTALD X X
HOCV, IDIMER X X X X
RACKETT C C X C
TVIRIAL X X X X X
LIBRARY
U1-U15
Required Data for All Non Solid Components
Method SpGr or VP Ho Hvap Hl

API
All methods C
IDEAL enthalpies C C
Equation of state enthalpies C

Hierarchy
The hierarchy that governs the use of pure component data is:
1. Use any method-specific data supplied on data statements for each prop-
erty in each method set.
2. Use applicable default values supplied on data statements following a
KVALUE statement (in the same method set).
3. Use data supplied in the Component Data category of input.
4. Use data stored in the component libraries. See the BANK option in Chapter 4.
5. Use automatic estimation methods, if possible. See the FILL option in Chapter 5.
6. Otherwise, if data are still missing, print an error message.
Keyword Description
Pure Component Properties (optional)
Component invariant properties and constants
MW i, value/...
SPGR i, value/...
API i, value/...
VC(unit, M or WT) i, value/...
TC(unit) i, value/...
ZC i, value/...
CNUM i, value/...
ZNUM i, value/...
STDDENSITY(unit) i, value/...
HCOMBUST(unit, M or WT) i, value/...
HVAPORIZE(unit, M or WT) i, value/...
HFUSION(unit, M or WT) i, value/...
NMP(unit) i, value/...
PTP(unit) i, value/...
TTP(unit) i, value/...
GHV(unit, M or WT) i, value/...
LHV(unit, M or WT) i, value/...
SVTB i, value/...
SLTB i, value/...
SLTM i, value/...
HVTB i, value/...
HLTB i, value/...
HLTM i, value/...
Component invariant special properties

property(qualifier) {GAMMA=value, REFINDEX=value,
REFVALUE(unit)=value,}
DATA(unit) i,datvalue/... ,
For user-defined special refinery properties:
SPROP(i) {GAMMA=1.0, REFINDEX=value, REFVALUE=value, NAME=text,}
DATA i,datvalue/... ,
Note: The SPROP qualifier i is any integer from 1 to 9999. Up to 60 SPROP
statements may be given in any one problem.
The special refinery properties available are described in Table 1.8-3.
The special property statements above supply the special property data or
index entries on a component basis. These properties are not used unless the
property calculation method is specified on the METHOD statement in the
Thermodynamic Data Category of input (see Chapter 2.8.2, Transport and Spe-
cial Properties). The basis used in blending pure component properties (M or
WT or LV) is also specified on the METHOD statement in the Thermodynamic
Data Category of input.
GAMMA, These entries must be supplied if the INDEX or SIMSCI
REFINDEX, stream mixing method is chosen on the METHOD state-
REFVALUE ment. These entries are used to determine the inter-rela-
tionship between a property value and its corresponding
index value. The equations used to convert from data
value to index depends on the property. If the INDEX
method is chosen on the METHOD statement, the conver-
sion equation used is:
(1)
 1.0 
log10 (INDEX ) =   log10 (VALUE ) + CONSTANT
 GAMMA
If the SIMSCI method is chosen for the cloud point, the conver-
sion equation is:
(2)
GAMMA (CPF + 460.0)
(INDEX) =
exp(6.39693 − 9.21034∗GAMMA)
where GAMMA=0.05 is the default.

The property indices are then blended on a molar or
weight or liquid volume fraction basis to provide the
stream property value:
(3)
NOC
INDEXblend = ∑ Zi ∗INDEX i
i=1
where:
NOC = number of components
Zi = component i molar, weight, or liquid
volume fraction
INDEXi = index value for component i obtained
from equations (1) or (2) above
INDEXblend = blended index value for the whole stream
The blended stream property is then back-calculated us-

ing equation (1) or (2).
NAME This entry is used to provide a descriptive name to the
user-defined stream special property. It may contain up to
24 alphanumeric characters including embedded blanks,
but excluding delimiters. It serves only to identify the spe-
cial property in the stream summary, and does not have
to be unique. The keyword is only valid for the user-sup-
plied special property statement, SPROP(i).
DATA, These entries are used to provide data or index values for
INDEX stream special properties on a component basis. The unit
qualifier on the DATA entry need not be consistent with
property qualified on the REFVALUE keyword. If the unit
qualifier is not given, the property unit defaults to input
units based on the special property units. A data and an
index entry cannot be given for the same component. The
data and index values are related by the equations (1)
and (2) above.
Properties with dimensions automatically default to problem units. Dimensions
may be overridden locally on each property data entry statement.

Table 1.8-2
Pure Component Invariant Properties Constants
<property> (unit) Description
MW Molecular weight
SPGR Specific gravity (60/60)
API API gravity
STDDENSITY liquid density Standard liquid density
NBP temperature Normal boiling point
ACENTRIC Acentric factor
VC volume/mole or Critical volume

volume/mass
TC temperature Critical temperature
PC pressure Critical pressure
ZC Critical compressibility
factor
RACKETT Rackett parameter
CNUM Carbon number

ZNUM Hydrogen deficiency
number
DIPOLE dipole moment Dipole moment

RADIUS length Radius of gyration
SOLUPARA fixed, (cal/cc)1/2 Solubility parameter
MOLVOL mole volume Liquid molar volume
HCOMBUST energy/mole (default) or Heat of combustion

energy/mass
HVAPORIZE energy/mole (default) or Heat of vaporization
energy/mass
HFUSION energy/mole (default) or Heat of fusion
energy/mass
NMP temperature Normal melting point
PTP pressure Triple point pressure
TTP temperature Triple point temperature

GHV energy/mole (default) or Gross heating value
energy/weight
LHV energy/mole (default) or Lower heating value
energy/weight

Table 1.8-2
Pure Component Invariant Properties Constants
<property> (unit) Description
SVTB* fixed, KJ/KGMOL-K Vapor entropy departure
at NBP
SLTB* fixed, KJ/KGMOL-K Vaporization entropy
change at NBP
SLTM* fixed, KJ/KGMOL Liquid entropy change
from NBP to NBP
HVTB* fixed, KJ/KGMOL Vapor enthalpy

departure at NBP
HLTB* fixed, KJ/KGMOL Vaporization enthalpy
change at NMP
HLTM* fixed, KJ/KGMOL-K Liquid enthalpy change
from NBP to NMP
* These properties are not required but reduce CPU time by providing constants for phase transitions.

Table 1.8-3 Keywords for Special Stream Refinery Properties
Properties
predicted Properties qualifier1 unit
KVIS Kinematic viscosity M or WT or LV kvis-unit
POUR Pour point M or WT or LV temp
temperature
CLOUD Cloud point M or WT or LV temp
temperature
FREE Freeze point M or WT or LV temp
temperature
CFPP Cold filter plug point M or WT or LV temp
FLPT Flash point M or WT or LV temp
temperature
RON Research octane C or L, M or WT or -
number LV
MON Motor octane number C or L, M or WT or -
LV
CETA Cetane index - No GAMMA, REFI,
or REFV entries
allowed
CETN Cetane number M or WT or LV -
REFR Refractive index C20 or C70, M or -
WT or LV
ANIL Aniline point M or WT or LV No GAMMA, REFI,
or REFV entries
allowed
AROM Aromatics content TOTA or RING, M -
or WT or LV, frac
WTAR Weight aromatic - No GAMMA, REFI,
content or REFV entries
allowed
NAPH Naphthene content M or WT or LV, frac -
WTNA Weight naphthenic - No GAMMA, REFI,
allowed
PARA Paraffin content M or WT or LV, frac -
1
For those properties with qualifiers ‘‘frac,’’ ‘‘ppm,’’ or ‘‘pct,’’ any one of these three qualifiers may be specified. The
qualifier ‘‘frac’’ or ‘‘ppm’’ or ‘‘pct’’ indicated is the default for that property.

Properties
WTPA Weight paraffinic - No GAMMA, REFI,
allowed
NPHL Naphthalene content M or WT or LV, frac No GAMMA, REFI,
or REFV entries
allowed
H2 Hydrogen content WT, frac -
CARB Carbon content WT, frac -
CHRA Carbon-hydrogen WT -
ratio
SMOK Smoke point M or WT or LV -
LUMI Luminometer number M or WT or LV No GAMMA, REFI,
or REFV entries
allowed
SULF Sulfur contenT M or WT or LV, frac -
MERC Mercaptan content WT, frac No GAMMA, REFI,
or REFV entries
allowed
ASUL Aliphatic sulfur WT No GAMMA, REFI,
allowed
NITR Nitrogen content TOTA or BASI or -
NONB, WT, frac
OXYG Oxygen content WT, frac -
CCR Conradson carbon M or WT or LV, frac -
residue
NICK Nickel content WT, frac - -
VANA Vanadium content WT, frac -
IRON Iron content WT No GAMMA, REFI,
or REFV entries
allowed
1

Properties
ASPH Asphaltene content C5 or C7, WT, frac -
PHEN Phenol content WT No GAMMA, REFI,
or REFV entries
allowed
ANEU Neutralize number WT or LV No GAMMA, REFI,
or REFV entries
allowed
BROM Bromine number WT or LV No GAMMA, REFI,
or REFV entries
allowed
MEAB Mean average - -
boiling point
CABP Cubic average - -
boiling point
MOAB Molal average - -
boiling point
NHV Net heating value - -
WAX Wax content WT, frac -
ASH Ash content WT, frac -
NOAC Noack volatility - -
SOFT Softening point WT or LV No GAMMA, REFI,
or REFV entries
allowed
PEN Penetration index M or WT or LV -
SPROP User-defined special i -
property
1

Multi-property entries
FORMATION (V or L or S, unit, M or WT) i, enthalpy, Gibbs/...
The FORMATION statement supplies the heat of formation and Gibbs free
energy of formation for a component at vapor (default) or liquid or solid phase
conditions, and at 25 C. Values are given in dimensions of energy/mole or en-
ergy/weight units.
i Component number.
enthalpy Enthalpy of formation.
Gibbs Gibbs free energy of formation
van der Waals parameters for pure components

VANDERWAALS i, area, volume/...
i Component number.
area van der Waals area parameter
(dimensionless)
volume van der Waals volume parameter
(dimensionless)
area parameter = Awk /(2.5 x 109)
volume parameter = V wk/15.17
where:
Awk =van der Waals area for component i, (cm2/g mole)
Vwk = van der Waals volume for component i, (cm3/g mole)
Component temperature dependent properties

Temperature dependent pure component properties may be entered in equa-
tion or tabular form.
General format:
<Property>(phase, tunit, propunit, M or WT)
CORRELATION= icorr, LN or LOG or EXPFAC=ipos,
DATA= i, tmax, tmin, C1, ..., C8 /...
or
TABULAR= t1, t2, .... /i, p1, p2, ... /...

Table 1.8-4 Pure Component Temperature Dependent Properties
<property> allowable propunit description
phase
VP L or S pressure vapor pressure
ENTHALPY1 I or L energy/mole(def) ideal gas or
or energy/mass liquid enthalpy
ENTHALPY1 S energy/mole(def) solid enthalpy

or energy/mass
CP1,3 S heat capacity solid heat capacity
LATENT1 N/A energy/mole(def) latent heat of

energy/mass vaporization
DENSITY2 L or S density density

VISCOSITY V or L viscosity absolute viscosity
CONDUCTIVITY V or L or S conductivity thermal conductivity
surface tension
SURFACE L surface tension
1
By default this property is calculated on a mole basis (M). Weight basis is available optionally by using the WT entry.
2
By default this property is calculated on a weight basis (WT). Mole basis is available optionally by using the M entry.
3
Only correlation #1 may be used for this property.
Temperature units must be in Kelvin for entropy calculations.
allowable phase I-Ideal Gas, V-Vapor, L-Liquid, S-Solid phase.

tunit Temperature units used in correlation or tabular data:
F, R, C, K. Defaults to problem temperature units.
propunit Specific to each property. See Table 1.8-3.
allowable basis M-Mole, WT-Weight
CORRELATION The correlation form for equation based data. See Table 1.8-4.
LN or LOG For equation forms involving logarithm terms, selects
base e or base 10. Default is LN.
or
EXPFAC Exponential constant F used for correlations 3 and 4.
Must be a positive integer.

DATA Data entry for equation based correlations:
i Component number.
tmax, Temperature limits for the data. Must be entered
tmin for Chebychev equations, optional for others.
C1,...,C8 Equation coefficients.
or
TABULAR Data entry for tabular based data.
t1,... Temperatures at which tabular data are en-
tered. Corresponds to data points p1,... . A mini-
mum of one point must be given.
i Component number
p1,... Data values at temperatures t1,... . A minimum
of one value must be given. It is not necessary
to provide a value for every temperature point.
A place-holding comma must be supplied for
every value skipped. For vapor pressures and
viscosities, interpolation is ln(p) vs. 1/t where t
is absolute temperature. For all others, a linear
p vs. t is used.
Component temperature dependent special properties

The KVIS statement provides the kinematic viscosity data or index entries on a
component basis. This property is not used unless the property calculation
method is specified on the METHOD statement in the Thermodynamic Data
Category of input. The basis used in blending kinematic viscosity (M or WT or
LV) is also specified on the METHOD statement in the Thermodynamic Data
Category of input. If data or index values are not supplied, the kinematic viscos-
ity is computed using the Twu method1.
KVIS(M or WT or LV) {GAMMA=value, REFINDEX=value,
REFVALUE(kvisunit)=value,}
DATA(tunit, kvisunit) t1, t2, /i, p1, p2, /... ,
1
I&EC Process Design Development, 1985, 24(4), pg. 1287.

REFINDEX, stream mixing method is chosen on the METHOD
REFVALUE statement. These entries are used to determine the
inter-relationship between a property value and its corre-
sponding index value. The equations used to convert from
data value to index depends on the property. If the INDEX
method is chosen on the METHOD statement, the conver-
sion equation used is:
(1)
 1.0 
log10 (INDEX ) =   log10 (VALUE ) + CONSTANT
 GAMMA 
If the SIMSCI method is chosen for the KVIS, the conversion
equation is:
(2)
2
INDEX = 72.0509 − 22.1322ln(KVIS) + 4.35618ln(KVIS) −
 
3 4
0.458592 ln(KVIS) + 0.0184378 ln(KVIS)
The property indices are then blended on a molar or weight

or liquid volume fraction basis to provide the stream property
value:
(3)
NOC
INDEXblend= ∑ Zi ∗INDEX i
i=1
where:
NOC = number of components
Zi = component i molar, weight, or liquid
volume fraction
INDEXi = index value for component i obtained
from equations (1) or (2) above
INDEXblend = blended index value for the whole stream
The blended stream property is then back-calculated

using equation (1) or (2).
DATA, These entries are used to provide data or index values for
INDEX stream kinematic viscosity on a component basis. The kvis-
unit qualifier is for kinematic viscosity units (CST, centistokes,
IN/S, inch per second, or ST, stokes). The unit qualifier on the
DATA entry need not be consistent with the unit qualifier on
the REFVALUE keyword. If the kvis-unit qualifier is not given,
the property unit defaults to input units based on the kine-
matic viscosity. Both DATA and INDEX entries are not al-
lowed for the same component.

t1, t2 These are the temperatures at which data
and/or index values will be supplied. The tunit
qualifier applies to t1 and t2 for temperatures. A
maximum of two temperatures may be entered. If
t2 is not given, it is set equal to t1. t1 and t2 must
be the same for entries on the DATA and INDEX
keywords in the same KVIS statement.
i This number provides the component id number.
p1, p2 These entries provide the data or index values
at temperatures t1 and t2. If only one tempera-
ture (t1) is given, p2 entries are not allowed and
are set internally equal to p1.

Table 1.8-5
Standard Equation Forms for Temperature Dependent Properties
#CORR DESCRIPTION/USES EQUATION FORM
1 Polynomial n
Ideal Vapor Enthalpy Prop = ∑ CiT i−1
Liquid Density i=1
Liquid Thermal Conductivity
Vapor Thermal Conductivity
Liquid Surface Tension
Solid Heat Capacity
2 Chebychev n
(see correlation 22) Prop = ∑ Ci E(X)i−1
i=1
3 Polynomial in reduced temperature n

(i−1)⁄F
where F= EXPFAC entry Prop = ∑ Ci Tr
i=1
4 Polynomal in (1 - Tr) where F = n

(i=1)⁄F
EXPFAC entry. Prop = ∑ Ci (1−Tr)
Latent Heat of Vaporization i=1
Liquid Density
Liquid Thermal Conductivity
5
C1 TC2
Prop =
(C3 + T)
13 Liquid Viscosity ⁄3 1 4⁄3

Prop + C5 e ( C1 X + C2 X )
 C3 − T 
where X =  
 T − C4 
14 Vapor Pressure x
ln(Prop) = [C1 + C2 √x + C3 x 2 + C4 x 5]
Tr
where X = (1 − Tr) and Prop = P/Pc
15 Latent Heat of Vaporization

Prop = C1 (1−Tr)x
Liquid Surface Tension where X = C2 + C3 Tr + C4 Tr 2 + C5 Tr 3
16 Liquid Density x
Prop = C1 ⁄ C 2
C4
 T
where X = 1 + 1 −
 C3 
17 Prop = C1 + C2T + C3 C4 coth (C4 ⁄ T) −
C5 C6 tanh (C6 ⁄ T)
19 Vapor Thermal Conductivity  C3 C4

Liquid Viscosity Prop = C1TC2 ⁄ 1 + + 2
T T 


Table 1.8-5
Standard Equation Forms for Temperature Dependent Properties, continued

20 Vapor Pressure C2
Liquid Viscosity ln(Prop) = C1 + + C3 In T + C4 T C5
T
+ C6 T + C7 T
3 6
21 Vapor pressure C2
Liquid Viscosity ln(Prop) = C1 + + C4 T + C5 T2
C3 + T
Prop
+ C6In (T) + C7
T2
22 Chebychev n
Vapor Pressure T ln(Prop) = ∑ CiE(X)i−1
i=1
E(X)0 = 1.0
E(X)1 = X
E(X)n = 2XEn−1−En−2
2T − (Tmax + Tmin)
X=
Tmax − Tmin
25 Ideal Vapor Enthalpy 5
C6 C7
Vapor Thermal Conductivity Prop = ∑ CiT (i−1) + + 2
T T
i=1
26 Vapor Viscosity 2.669x10−6 √


C1T
Prop =
C22 [1.1645X −0.14874 + 0.52847e−0.7732X
+ 2.16178e−2.43787x + 0.2 C24 ]

T
X=
C3
27 Vapor Viscosity − 1⁄6
Prop = C1Tr[1 − C2TC
r (1 − Tr)]
3
30 Liquid Surface Tension

Prop = C1(1 − Tr)C2 [1 + C3(1 − Tr)]
32 Liquid Density
Prop = C1 + C2(1−Tr)0.35 + ⁄ C3(1 − Tr) ⁄3
2
+ C4 (1 − Tr) + C5 (1 − Tr) ⁄3
4
33 Vapor Thermal Conductivity √Tr

Prop =
C1 + C2X + C3X2 + C4X3
1
X=
Tr
34 Liquid Thermal Conductivity
Prop = C1 [1 + C2X + C3X2 + C4X3]
where X = (1 − Tr) ⁄3
1

Table 1.8-5
Standard Equation Forms for Temperature Dependent Properties, continued

35 Liquid Enthalpy C4
Prop = C1 − [C2 lnX + C3X + X2
2
C5 C6 4 C7 5
+ X3 + X + X ] RTc
3 4 5
X = 1 − Tr
36 Latent Heat of Vaporization

Prop = C1X + C2X2 + C3X3 + C4X6 + C5X18 RTc
 1 
X = (1 − Tr) ⁄3
41 Ideal Vapor Enthalpy n−1

C2
Prop = C1 + + C3 ln(X) + ∑ Ci X (i−3)
X
i−4
where X = 1 ⁄ (1 + T ⁄ Cn) and 4 ≤ n ≤ 8
42 Liquid Enthalpy 6
Prop = ∑ CiT (i−1) + C7 ln (C8 − T)
i=1
43 Latent Heat of Vaporization  Tc − T  C2

Prop = C1  
 Tc − Tb 
46 Liquid Enthalpy
Prop = C1 − TcC22 ln t + C3 t − C2C4 t2 − C2C5 t3 /
(DIPPR Correlation 114) 
 3 − C24t4 ⁄ 12 − C4C5 t5 ⁄ 10 − C25 t6 ⁄ 30
 
where t = 1 − T ⁄ Tc
47 Vapor Pressure
ln(Prop) = ( Tc ⁄ T) C1 t + C2 t1.5 + C3 t3 + C4 t6
(Wagner Equation - 1st form)  
Prop=P ⁄ Pc
48 Vapor Pressure
ln(Prop) = (Tc ⁄ T) C1 t + C2 t1.5 + C3 t2.5 + C4 t5
(Wagner Equation-2nd form)  
Prop=P ⁄ Pc
Equation forms 6-12, 18, 23, 24, 28, 29, 31, 37-40, 44, and 45 are presently re-
served for internal use.

Examples 1.8.1: Supply Molecular Weight
Assign a molecular weight of 114.23 to component 8.
MW 8, 114.23
1.8.2: Supply Properties With Dimensions
Assign a Tc of 221 C to component 5, a heat of vaporization of 121 Btu/lb for com-
ponent 6, and a heat of vaporization of 11,101 Btu/lb-mole for component 7.
TC(C) 5,221
HVAP(BTU/LB,WT) 6,121
HVAP(BTU/LB,M) 7,11101
or
HVAP(BTU/LB) 7,11101
1.8.3: Supply Heat of Formation
The heat of formation of component 8 is 15000 Kcal/Kg-mole and its free
energy of formation is 800 Kcal/Kg-mole.
FORMATION(KCAL/KG) 8,15000,800
1.8.4: Supply Ideal Gas Enthalpy Data

The ideal gas enthalpy is given for components 1 and 2 in tabular form in
Kcal/Kg-mole:
Component T=100 C 140 C 180 C
1 700,000 825,000 910,000

2 410,000 ---- 470,000
ENTHALPY(I, C,KCAL/KG,M) TABULAR=100,140,180/&

1,700000,825000,910000/&
2,410000, ,470000
Note that an extra comma is required as a placeholder since a datum for
component 2 at 140 C is not given.

1.8.5: Supply Vapor Pressure Data
The vapor pressures for two components are given in Antoine equation form
(correlation 21):
1068
ln(P1) = 14.321 −
t + 60.3
1372
ln(P2) = 16.15 −
t + 1.7
where P is in mmHg and t is in degrees C.
VP(C,MMHG) CORR=21, LN, DATA=&
1,,, 14.321, -1068, 60.3/ &
2,,, 16.15, -1372, 1.7
Note that extra commas are required as placeholders since data for t min and tmax
are not given.


1.9 UNIFAC Structural Groups
Keyword Description
This program supports the UNIFAC method for predicting liquid activity coeffi-
cients. Components chosen from the component library have built in structural
definitions. User supplied components require structural data if UNIFAC is to
be used.
Component Structural Data for UNIFAC (optional)
The STRUCTURE and GROUP statements may be used to provide data for
nonlibrary components for use with the UNIFAC method. In addition, the prede-
fined data for library components may be overridden.
Available group data are given in Table 1.9-1. Groups are denoted with a four
digit integer with an ‘‘iijk’’ format. ‘‘ii’’ represents a major grouping of compo-
nents. ‘‘j’’ denotes a subgroup and ‘‘k’’ identifies individual groups. Major groups
of 70-99 are reserved for user-defined structural groups (corresponding to indi-
vidual group identifiers of 7000-9999).
STRUCTURE i, igroup(n)/...
This statement is used to define the individual structural groups for any compo-
nent(s). If desired, the individual structural groups for any library component
may also be redefined.
i Component number.
igroup(n) The four digit identifier for an individual struc-
tural group contained in the component with ‘‘n’’
being used to define the number of such
groups. Up to 10 individual structural groups
may be defined for any component.
GROUP igroup, Qj, Rj
This statement is used to define new structural groups and override the van
der Waals area and volume values.
igroup A four digit individual group identifier. Existing
groups may be identified from Table 1.9-1. Use
7000-9999 for user defined groups.
Qj van der Waals area parameter for the individual
group.
Qj = Awj/(2.5 x 109)
where Awj = van der Waals area for group j,
(cm2/g-mole).
Rj van der Waals volume parameter for the individ-
ual group.
Rj = Vwj/15.17
where Vwj = van der Waals area for group j,
(cm3/g-mole).

February 1997 UNIFAC Structural Groups 119
Example: For demonstration purposes, normal butane and benzene are entered
with UNIFAC structural data and van der Waals group parameters. In practice,
these data are available automatically for library components and would not be
entered.
COMPONENT DATA LIBID1,NC4/2,BENZENE
STRUCTURE 1,0900(2),0901(2)/2,1200(6)
GROUP 0900,0.848,0.9011/&
0901,0.540,0.6744/1200,0.400,0.5313
Table 1.9-1
UNIFAC Interaction Groups
Name ii j k Structure
Acids 010 01 0 0 O
||
COH
011 01 1 1 ACOH
---- 01 2 2 O O
|| ||
COC
Alcohols 020 02 0 0 OH
021 02 1 1 CH2 CH2 OH
(021) 02 1 2 OH
|
CHCH3
(021) 02 1 3 OH
|
CHCH2
(021) 02 1 4 |
CCH2 OH
|
027 02 7 7 CH2 OH
Aldehydes 030 03 0 0 CH 

O

120 UNIFAC Structural Groups February 1997
Table 1.9-1
Amides 040 04 0 0 O
||
CNH2
(040) 04 2 2 O
||
C NHCH2
(040) 04 2 3 O
||
C NHCH3
(040) 04 1 1 O
||
HCNH
043 04 3 3 O CH2 
|| |
CNCH2 
(043) 04 4 4 O CH3
|| |
CNCH3
(043) 04 5 5 O CH2 
|| |
CNCH3
046 04 6 6 O CH3
|| |
HCNCH3
(046) 04 6 7 O CH3
|| |
HCNCH2

Table 1.9-1
Amines 050 05 0 0 CH2 NH2
(050) 05 0 1 |
CHNH2
|
(050) 05 0 2 |
CNH2
|
052 05 2 2 CH3 NH
(052) 05 2 3 CH2 NH
(052) 05 2 4 |
CHNH
(055) 05 5 5 ACNH2
056 05 6 6 |
N
(055) 05 7 7 ACNH
(055) 05 8 8 |
ACN
059 05 9 8 |
CH2 N
059 05 9 9 |
CH3 N

Table 1.9-1
Ethers 060 06 0 0 CH3 O
(060) 06 0 1 CH2 O
(060) 06 0 2 |
CHO
(060) 06 0 3
⋅
C H2 O ⋅
(060) 06 0 4 |
• •
CHO
(060) 06 5 5 ACO
(060) 06 8 8 |
CO
|
Esters 070 07 0 0 O
||
CH3 CO
(070) 07 0 1 O
||
CH2 CO
(070) 07 0 2 O
| ||
CHCO
073 07 3 3 O
||
HCO
076 07 6 6 O
||
CO

Table 1.9-1
Chlorine Derivatives ---- 08 0 0 Cl
081 08 1 1 CH2 Cl
(081) 08 1 2 |
CHCl
(081) 08 1 3 |
CCl
|
084 08 4 4 Cl
|
CHCl
(084) 08 4 5 Cl
|
C Cl
|
086 08 6 6 Cl
|
ClC Cl
|
087 08 7 7 ACCl
088 08 8 8 Cl − (C = C)
Paraffins 090 09 0 0 CH3
(090) 09 0 1 CH2 
(090) 09 0 2 |
CH
(090) 09 0 3 |
C
|

Table 1.9-1
Naphthenes (090) 10 0 0
⋅
C H2 
(090) 10 0 1 |
•
CH
(090) 10 0 2 |
C•
|
Unsaturated 110 11 0 0 CH2 =CH

Hydrocarbons
(110) 11 0 1 CH=CH
(110) 11 0 2 |
CH2 =C
(110) 11 0 3 |
CH=C
(110) 11 0 4 | |
C=C
114 11 4 4 C≡C
(114) 11 4 5 C≡CH
(110) 11 5 5
⋅
C H=CH
(110) 11 5 6 |
• C
CH= •
(110) 11 5 7 | |
• C
C= •
(110) 11 8 8 |
C=CH
• 2
(110) 11 8 9 |
C=CH
•

Table 1.9-1
Aromatics 120 12 0 0 ACH
(120) 12 0 1 AC
122 12 2 2 ACCH3
(122) 12 2 3 ACCH2
(122) 12 2 4 |
ACCH
(122) 12 2 5 |
ACC
|
Ketones 130 13 0 0 O
||
CH3 C
(130) 13 0 1 O
||
CH2 C
(130) 13 2 2 O
||
CH
• 2 C
•

Table 1.9-1
Nitrogen Derivatives 140 14 0 0 CH2 CN
141 14 1 1 CH2 NO2
(141) 14 1 2 |
CHNO2
143 14 3 3 ACNO2
144 14 4 4 (C5H4N)
(144) 14 4 5 (C5H3N)
(052) 14 6 6
⋅
C H2 NH
---- 14 7 7
⋅
=C HNH
---- 14 8 8 CH=CHCN
---- 14 9 9 N=C=O
Sulfur Derivatives 150 15 0 0 CH2 SH
151 15 1 1 CH3 S
(151) 15 1 2 CH2 S
(151) 15 1 3 |
CHS
(151) 15 1 4 |
CS
|
(151) 15 2 6
⋅
C H2 S
(151) 15 2 7 |
•
CHS

Table 1.9-1
153 15 3 1 Thiophene
(153) 15 3 2 |
C4 H3 S
(153) 15 3 3 |
C4 H2 S
Individual Compounds 161 16 1 1 Methanol
162 16 2 2 Water
(050) 16 3 3 Methyl Amine
(140) 16 4 4 Acetonitrile
(010) 16 5 5 Formic Acid
(084) 16 6 6 Dichloro Methane
(086) 16 7 7 Chloroform
168 16 8 8 Carbon Tetrachloride
(141) 16 9 9 Nitromethane
170 17 0 0 Carbon Disulfide
171 17 1 1 Furfural
(144) 17 2 2 Pyridine
(114) 17 3 3 Acetylene
(385) 18 5 5 Ethylene Glycol
---- 18 6 6 Glycerine
(030) 18 7 7 Formaldehyde
(040) 18 8 8 Formamide
(150) 18 9 9 Methyl Mercaptan
(081) 19 0 0 Methyl Chloride

Table 1.9-1
---- 19 1 1 Methyl Bromide
(281) 19 2 2 Methyl Fluoride
203 20 3 3 Acrylonitrile
247 24 7 7 Methyl Sulfoxide
(110) 24 8 8 Ethylene
(046) 24 9 9 Dimethyl Formamide
250 25 0 0 NMP
251 25 1 1 Morpholine
Silanes 260 26 0 0 SiH3
(260) 26 0 1 SiH2
(260) 26 0 2 |
SiH
(260) 26 0 3 |
Si
|
Siloxanes 270 27 0 0 SiH2 =O
(270) 27 0 1 SiH=O
(270) 27 0 2 |
Si=O
Fluorine Derivatives ---- 28 0 0 F
281 28 1 1 CH2 F
(281) 28 1 2 |
CHF
(281) 28 1 3 |
CF
|

Table 1.9-1
---- 28 4 4 F
|
CHF
(281) 28 5 5
|
CF
|
F
(281) 28 6 6 F
|
CF
|
F
287 28 7 7 ACF
Chlorofluorocarbons 291 29 1 1 Trichlorofluoromethane
(291) 29 1 2 C Cl2 F
(291) 29 1 3 Dichlorofluoromethane
(291) 29 1 4 C H Cl F
(291) 29 2 1 CClF2
(291) 29 2 2 Chlorodifluoromethane
(291) 29 3 1 Chlorotrifluoromethane

Table 1.9-1
(291) 29 4 1 Dichlorodifluoromethane
Bromine Derivatives 300 30 0 0 Br
Iodine Derivatives 320 32 0 0 I
Chlorosilanes 330 33 0 0 SiH3Cl
33 0 1 SiH2Cl
33 0 2 |
SiHCl
33 0 3 |
SiCl
|
340 34 0 0 SiH2Cl2
0 1 SiHCl2
0 2 |
SiCl2
350 35 0 0 SiCl3
0 1 SiCl3
360 36 0 0 SiCl4
Polyfunctional ---- 38 0 0 |
NH2 CHCH2 OH
388 38 8 8
OCH2CH2 OH
(388) 38 8 9
OCHCH2 OH
Note: • is a naphthenic ring carbon,

C
• is a naphthenic ring oxygen.
O
AC is an aromatic carbon


2.1 Thermodynamic Data
This section provides an overview of the Thermodynamic Data Category.
Detailed documentation, along with examples of common usage of all the
thermodynamic features, follows in Chapters 2.2 through 2.9.
General The program offers many thermodynamic methods and options ranging from
Information the simple to the very complex. Fortunately, the thermodynamic data input re-
quirements for most simulations are simple, requiring only a few input state-
ments. For example, to use the Soave-modification to the Redlich-Kwong
equation of state in a flowsheet requires only two lines of code in the keyword
file:
THERMODYAMIC DATA
METHOD SYSTEM=SRK
The first statement ‘‘THERMODYNAMIC DATA’’ declares the beginning of the
Thermodynamic Data Catagory. The second statement states that the prede-
fined SRK system of thermodyamic generators be employed. The usage of
each thermodynamic generator is fully documented in individual sections. For
example, it is seen that the SRK thermodynamic generator is described in
Section 2.4.1
Thermodynamic methods are bundled into ‘‘sets’’ or systems, each containing
a group of methods for performing all necessary thermodynamic calculations.
Most applications require only one set, but complex flowsheets may be mod-
eled best with several. The program allows an unlimited number of different
sets of thermodynamic methods in each input file.
When an input file includes only one set of methods, all unit operations use
that set for all calculations. When an input file contains two or more of these,
one set serves as the default. If one set is not explicitly specified as the de-
fault, then the program chooses the first thermodynamic set in the input file as
the default. Unit operations that do not explicitly specify a set of methods use
the default.
The SIMSCI databanks contain an extensive collection of pure component data
and binary interaction data for equations of state and liquid activity methods. Addi-
tional special databanks for alcohol and glycol components are available.
Vapor-liquid, rigorous vapor-liquid-liquid, solid-liquid equilibria, and electrolyte
calculations can all be handled by the program using suitable thermodynamic
methods. In addition, the program can compute enthalpies, entropies, flowing
densities, and transport properties.
Special water handling options may be declared locally within each set of meth-
ods. Method-specific options apply only to calculations controlled by the set of
methods that contains the options.

February 1997 Thermodynamic Data 133
Usually, all component data are retrieved from the component libraries or are
estimated for stream assay cuts and PETRO components (petroleum pseudo-
components). Other component data, such as for NONLIB components (those
components missing from the PRO/II databank), are usually supplied in the
Component Data Category of input. These data are global, applying to all
calculations in the problem. Each set of methods optionally may include addi-
tional method-specific data that override the data obtained from other sources
such as the SIMSCI databank, but which apply only to calculations controlled
by the methods set containing the data. Method-specific data include selected
pure component properties (e.g., critical temperature and pressure) and multi-
component data such as binary interaction parameters.
Table 2.1.1: THERMODYNAMIC DATA Category of Input

Category Heading Statement, Required
THERMODYNAMIC None
DATA
The METHOD Statement, Required
Selecting a Pre-defined System of Methods
METHOD SYSTEM(VLE or VLLE)= option, Section 2.1.4
{KVALUE(SLE)= option}, {L1KEY= i and L2KEY= j},
{KVALUE(VLE or LLE or VLLE)=option,
ENTHALPY=option, DENSITY=option,
ENTROPY=option}, {RVPMETHOD}, {TVPMETHOD}
{PHI= option}, {HENRY},
PROPERTY=method}, {SET=setid, DEFAULT}
TRANSPORT= NONE
or TRANSPORT= PURE or PETRO or TRAPP or TACITE or
U1 or U2 or U3 or U4 or U5

134 Thermodynamic Data February 1997
Selecting Individual Methods
METHOD SET= setid, {DEFAULT}, Section 2.1.3
KVALUE(VLE)= option, {KVALUE(SLE)=option},

{KVALUE(LLE)= option}, {L1KEY= i and L2KEY= j},
{PHI= option}, {HENRY},
or
KVALUE(VLLE)= option, {L1KEY= i and L2KEY= j},
{KVALUE(SLE)= option}, {PHI= option}, {HENRY},
ENTHALPY(VL)= option
or ENTHALPY(V)= option and ENTHALPY(L)=
option,
{RVPMETHOD}, {TVPMETHOD},
PROPERTY=mehtod},
DENSITY(VL)= option
or DENSITY(V)= option and DENSITY(L)= option,
ENTROPY(VL)= NONE
or ENTROPY(V)= option, ENTROPY(L)= option,
TRANSPORT= NONE or TRANSPORT=PURE or

PETRO or TRAPP or TACITE or U1 or U2 or U3 or U4 or U5
or
VISCOSITY(VL)= NONE or VISCOSITY(VL)= PURE or
PETRO or TRAPP or U1 or U2 or U3 or U4 or U5
or VISCOSITY(V)= option, VISCOSITY(L)= option,
and/or
CONDUCTIVITY(VL)= NONE or
CONDUCTIVITY(VL)=PURE or
PETRO or TRAPP or U1 or U2 or U3 or U4 or U5
or CONDUCTIVITY(V)= option, or
CONDUCTIVITY(L)= option
and/or
SURFACE= NONE or SURFACE= PURE or
PETRO or PARACHOR or U1 or U2 or U3 or
U4 or U5
DIFFUSIVITY (L) = NONE or DIFFUSIVITY(L)=WILKE

or DIFDATA
Method-Specific Water Handling Options, Optional
WATER DECANT= ON or OFF, {GPSA}, Section 2.1.6
SOLUBILITY= SIMSCI or KEROSENE, or EOS
PROPERTY= SATURATED or STEAM

Property Statements, Optional
Vapor-Liquid Equilibrium Options, Optional
KVALUE(VLE) POYNTING= OFF or ON, Chapter 2.5
MOLVOL= STANDARD or RACKETT or RCK2 or
LIBRARY,
BANK= SIMSCI or ALCOHOL or GLYCOL or NONE or
bankid,
FILL= NONE or UNIFAC or UFT1 or REGULAR or
FLORY,
AZEOTROPE= SIMSCI or NONE or bankid
{WRITE= fileid}
ALPHA= ACENTRIC or SIMSCI or bankid
(default depends on method)
<optional data statements> ...
Note: Only the STANDARD option is available for molar liquid volume (MOLVOL) calculations when
the WILSON K-value method is selected.
Liquid-Liquid Equilibrium Options, Optional
KVALUE(LLE) BANK= SIMSCI or ALCOHOL or GLYCOL or NONE or Chapter 2.5
bankid,
FILL= NONE or UNIFAC or UFT1 or REGULAR or
FLORY,
AZEOTROPE= SIMSCI or NONE or bankid
{WRITE= fileid}
(default depends on method)

Solid-Liquid Equilibrium Options, Optional
KVALUE(SLE) FILL=VANTHOFF or ONE or FREE Chapter 2.7
SOLUTE i, j, .....
SOLDATA(tunit) i, l, c1, c2, c3, / ...
Diffusivity Options, Optional
DIFFUSIVITY(L) Section 2.7.3
DIFDATA (tunit) i, j, c1, c2, c3 / ...
Vapor Fugacity Options, Optional
PHI BANK=SIMSCI or NONE or bankid, Section 2.5.12,
ALPHA=ACENTRIC or SIMSCI or bankid Section 2.5.13
Henry’s Law Options, Optional
HENRY BANK= SIMSCI or NONE or bankid Section 2.5.11
SOLUTE i, j, ...
HENDATA(punit, tunit) i, l, c1, c2, c3, c4 / ...

Density Options, Optional
DENSITY(VL) BANK= SIMSCI or NONE or bankid, Chapters 2.4
ALPHA= ACENTRIC or SIMSCI or bankid and 2.5
or
DENSITY(V) BANK= SIMSCI or NONE or bankid,
ALPHA=ACENTRIC or SIMSCI or bankid
and/or
DENSITY(L)
BANK= SIMSCI or NONE or bankid,
Enthalpy Options, Optional
ENTHALPY(VL) BANK= SIMSCI or NONE or bankid, Chapters 2.4
ALPHA=ACENTRIC or SIMSCI or bankid and 2.5
HMIX= IDEAL or GAMMA or RK1 or RK2
or
ENTHALPY(V) BANK= SIMSCI or NONE or bankid,
and/or
ENTHALPY(L) BANK= SIMSCI or NONE or bankid,
HMIX= NONE or GAMMA or RK1 or RK2

Entropy Options. Optional
ENTROPY(VL) BANK= SIMSCI or NONE or bankid, Chapters 2.4
ALPHA=ACENTRIC or SIMSCI or bankid, and 2.5
or
ENTROPY(V) BANK= SIMSCI or NONE or bankid,
ALPHA= ACENTRIC or SIMSCI or bankid,
and/or
ENTROPY(L)
BANK= SIMSCI or NONE or bankid,
User-Supplied K-value Data, Optional
(Use with KVALUE statements)
KVALUE Section 2.3.12
(VLE or LLE)
KDATA CORR=icorr, LN or LOG or EXPFAC=ipos,
PREF(punit)=value
DATA=i, tmax, tmin, c1, ...c8/ ...
or
KDATA TABU=t1, t2, .../ i, p1, p2, .../ ..., PREF(punit)=value
Binary Interaction Data, Optional
(Use with KVALUE, PHI, DENSITY, ENTHALPY, or ENTROPY statements)
BWRS Equation Of State Data, Optional

BWRS i, j, kij / ... Section 2.4.6
HEXAMER Equation of State Data, Optional
HEXA(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji / ... Section 2.4.7

LKP Equation Of State Data, Optional
LKP i, j, kij / ... Section 2.4.8
Hayden-O’Connell Data, Optional
(For vapor fugacity, vapor density, vapor enthalpy, and vapor entropy)
HOCV i, i, nii / i, j, nij / ... Section 2.5.12
Truncated Virial Data Optional
(For vapor fugacity)
TVIRIAL i, ηi Section 2.5.13
IDIMER Data Optional
(For vapor fugacity, vapor density, vapor enthalpy and vapor entropy)
IDIMER i, i, Aii, Bii / i, j, Aij, Bij / ... Section 2.5.14
Redlich-Kister Excess Properties Data Optional
(Currently for heat of mixing only)
RK1 i, j, aij, bij, cij, dij, eij, fij, gij, hij, / ... Section 2.5.15
(K or KCAL or KJ)
or
RK2 i, j, aij, bij, cij, dij, eij, fij, gij, hij, / ...
(K or KCAL or KJ)
Soave-Redlich-Kwong or Peng-Robinson Equation of State Interaction Parameters Optional
SRK(K or R) or i, j, kija, kijb, kijc / ... Section 2.4.1 --
PR(K or R) 2.4.3
or
SRKKD(K or R) i, j, kija, kijb, kijc / ...
or
SRKP(K or R) or i, j, kija, kjia, kijb, kjib, kijc, kjic / ...
PRP(K or R)
or i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji / ...

SRKM(K or R) or
PRM(K or R)
or i, j, aij, bij, cij, aji, bji, cji, αij, βij / ...

SRKH
(K or KCAL or KJ)or
PRH
(K or KCAL or KJ)
or
SRKS(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji / ...

Liquid Phase Activity Binary Interaction Data Chapter 2.5
NRTL Data, Optional
NRTL3 i, j, bij, bji, αij / ... Section 2.5.1
(K or KCAL or KJ)
or
NRTL i, j, aij, bij, aji, bji, αij / ...
(K or KCAL or KJ)
or
NRTL6 i, j, aij, bij, aji, bji, αij, βij / ...
(K or KCAL or KJ)
or
NRTL8 i, j, aij, bij, cij, aji, bji, cji αij βij / ..
(K or KCAL or KJ)
UNIQUAC Data, Optional
UNIQUAC i, j, aij, aji / ... Section 2.5.2
(K or KCAL or KJ)
and/or
UNIQ4 i, j, aij, aji, bij, bji / ...
(K or KCAL or KJ)
Wilson Data, Optional
WILSON i, j, aij, aji / ... Section 2.5.5
(K or KCAL or
KJ or NODIME)
Van Laar Data, Optional
VANLAAR i, j, aij, aji / ... Section 2.5.6
Margules Data, Optional
MARGULES i, j, aij, aji, dij, / ... Section 2.5.7
Flory-Huggins Data, Optional
FLORY i, j, χ / ... Section 2.5.9
ij
Other Binary Data For Liquid Activity Methods

(For use with liquid activity methods, such as all forms of NRTL, UNIQUAC, Wilson, van Laar, and the
Margules methods.)
AZEOTROPE i, j, pres, temp, xi / ... Chapter 2.5
(basis, punit, tunit)
INFINITE(tunit) i, j, temp, γ ∞, γ ∞ / ... _ Chapter 2.5
i j
MUTUAL i, j, temp, x l, x ll / ... Chapter 2.5

(basis, tunit) i j
IDEAL i, j / ... Chapter 2.5

Henry’s Law Data, Optional
SOLUTE i, {j ...} Section 2.5.11
HENDATA i, l, c1, c2, c3, c4 / ... Chapter 2.5
(pres, temp)
UNIFAC Group Contribution Data, Optional
(For K-value calculations only)
UNIFAC l, k, Alk, Akl / ... Section 2.5.3 --
(K or KCAL or KJ) Section 2.5.4
UNIFT1(K) l, k, alk, akl, blk, bkl, clk, ckl / ...

or
or
UNFV
(K or KCAL or KJ) l, k, alk, akl / ...
UNIWAALS Modified Group Contribution Interaction Data, Optional

UNIFT1(K) l, k, alk, akl, blk, bkl, clk, ckl / ... Section 2.4.4
UNIFAC l, k, Alk, Akl / ...
(K or KCAL or KJ)
Pure Component Alpha Formulations, Optional
(Used with PR, SRK, or UNIWAALS methods)
PA01 or SA01 or i, c1 / ... Section 2.4.5
VA01
PA02 or SA02 or i, c1, c2, c3 / ...
VA02
i, c1, c2 / ...
PA03 or SA03 or
VA03
PA04 or SA04 or i, c1, c2 / ...
VA04
PA05 or SA05 or i, c1, c2 / ...
VA05
PA06 or SA06 or i, c1, c2, c3 / ...
VA06
PA07 or SA07 or i, c1 / ...
VA07 i, c1, c2, c3 / ...
PA08 or SA08 or
VA08
PA09 or SA09 or i, c1, c2, c3 / ...
VA09
PA10 or SA10 or i, c1, c2, / ...
VA10
PA11 or SA11 or i, c1, c2, / ...
VA11

Special Property Methods Data, Optional
property(qualifier) {GAMMA=value, REFINDEX=value, Section 2.8.2
REFVALUE(unit)=value},
{NCFILL=ncfill}, {NCBLEND=ncblend}
DATA(unit) i,datvalue/...
Method-Specific Pure Component Data, Optional
TC(unit) i, value/... Chapter 2.9
VC(unit) i, value/...
ZC i, value/...
WDELT i, value/...
PARACHOR i, value/...
PENELOUX(volunit) i, value/...
User-Added Subroutine Data, Optional
(See the PRO/II User-added Subroutines User’s Manual)
UDATA i, value / ... Chapter 2.6,
Chapter 2.8

2.1.1 EXAMPLES OF MINIMUM REQUIRED USER INPUT
General The program offers a multitude of user choices and data entry options for the
Information Thermodynamic Data Category. However, the input requirements to define
the thermodynamic properties for the vast majority of applications are minimal.
In most cases, selecting a predefined system’’ (see Section 2.1.4) is sufficient.
This takes the form:
...
THERMODYNAMIC DATA
METHOD SYSTEM=system id
...
Where the system id’’ is selected from Table 2.1.4-1.
Some unit operations require transport properties to be selected on the
METHOD statement (see Table 2.8.1-2, Features that Require Transport Prop-
erties). This is not defaulted with the SYSTEM selection, and instead must be
chosen separately. The simplest way to do this is to use the TRANSPORT key-
word which selects a group of consistent property generators for viscosity,
thermal conductivity and surface tension. Once the TRANSPORT keyword is
supplied, the program uses a suiable default. The choices are given in Sec-
tion 2.8.1, Transport. The input takes the form:
...
THERMODYNAMIC DATA
METHOD SYSTEM=system id, TRANSPORT
...
or
...
THERMODYNAMIC DATA
METHOD SYSTEM=system id, TRANSPORT=transport id
...
Note that the DIFFUSIVITY entry is not included with TRANSPORT groupings
and must be entered separately when the Dissolver unit operation is present in
the flowsheet and the Treybal’’ method is used to calculate the mass transfer
coefficient.
EXAMPLES OF MINIMUM REQUIRED USER INPUT SIMSCI Component and Thermodynamic Data Input Manual
Examples Typical input file segments based on recommendations given in Chapter 2.2,
Application Guidelines are provided below. The Thermodynamic Data Cate-
gory is highlighted.
A petroleum refinery crude fractionator using the Grayson-Streed system :
...
COMPONENT DATA
LIBID 1,H2O / 2,C2 / 3,C3 / 4,IC4 / 5,NC4 / 6,IC5 / 7,NC5
THERMODYNAMIC DATA
METHOD SYSTEM=GS
STREAM DATA
...
A deethanizer using Peng-Robinson. Transport properties are selected to sup-
port tray rating calculations:
...
COMPONENT DATA
LIBID 1,N2 / 2,C1 / 3,C2 / 4,C3 / 5,IC4 / 6,NC4 / &
7,IC5 / 8,NC5 / 9,NC6 / 10,NC7
THERMODYNAMIC DATA
METHOD SYSTEM=PR, TRANSPORT=PURE
STREAM DATA
...
A three phase distillation tower containing MEK, water and toluene using
NRTL:
...
COMPONENT DATA
LIBID 1,MEK / 2,H2O / 3,TOLUENE
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=NRTL
STREAM DATA
...
Gas sweetening with MEA:
...
COMPONENT DATA
LIBID 1,CO2 / 2,H2S / 3,C1 / 4,C2 / 5,C3 / 6, IC4 / 7,NC4 / &
8,IC5 / 9,NC5 / 10,NC6 / 11, NC7 / 12,H2O / 13,MEA
THERMODYNAMIC DATA
METHOD SYSTEM=AMINE
STREAM DATA
...
2.1.2 ORDER OF INPUT
The order of appearance of statements in the input file is significant, and the
statements should always be given in the order shown in Table 2.1.2-1. Some
general guidelines are discussed later in this section. More detailed descrip-
tions of the various statements can be found in later sections.
SIMSCI Component and Thermodynamic Data Input Manual ORDER OF INPUT

Table 2.1.2-1: Thermodynamic Data Order of Input
Statement Comments Chapter

THERMODYNAMIC DATA Section heading, required as the first statement in the 2.1.3
section.
METHOD Required as the first statement in defining each set of 2.1.3, 2.1.4
methods. 22-25
WATER 2.1.6
Optional. Method-specific water options that apply only to the
current method.
<property> 22-24
Optional. Any KVALUE, ENTHALPY,ENTROPY, DENSITY,
TRANSPORT, HENRY, or PHI statement that applies to a
method declared on the METHOD statement.
<binary data> 22-24
Optional. Additional binary interaction data statements
associated with the <property> statement.
<alpha data> 22-24
Optional. Additional alpha data statements associated with
the <property> statement.
<component data> 28
Optional. Any pure component data statements (Tc, Pc, etc.)
<property> that apply to the current <property> statement.
...
METHOD Optional additional sets of thermodynamic methods.
. . .
The Thermodynamic Data Category must begin with the THERMODYNAMIC

DATA heading statement. This must be followed by the definition of one or
more thermodynamic system.
Each system begins with a METHOD statement that declares a method for
every thermodynamic property required by the problem. The entries on this
statement activate the required property calculations. Available entries include
SYSTEM, KVALUE, ENTHALPY, ENTROPY, DENSITY, TRANSPORT, PHI,
and HENRY. If a method is not specified for a property, that property will not
be calculated.
Most of the property methods have built-in databanks that contain the required
data. When desired, the user may supply additional data or overwrite the de-
fault SimSci data by including optional property statements and data state-
ments. The property statements (SYSTEM, KVALUE, ENTHALPY,
ENTROPY, DENSITY, HENRY, TRANSPORT and PHI) can appear in any or-
der. Each may be followed by optional data statements that supply pure com-
ponent data or binary interaction data for that property. These subsequent
data statements must appear immediately after the property statement they
affect and apply only to that property statement.
The exception is that data entered after the KVALUE property statement serve
as default values for all other properties that use the same method (as the
KVALUE method). For example, using SYSTEM=SRK selects the SRK
method for computing K-values, enthalpy, entropy, and vapor density. Binary
interaction parameters (kijs) supplied for calculating K-values also act as de-
fault values when calculating enthalpy, entropy, and vapor density.
ORDER OF INPUT SIMSCI Component and Thermodynamic Data Input Manual

2.1.3 THERMODYNAMIC SETS
General In the program, property generators predicting K-values, enthalpy, density,

Information and, optionally, entropy, and transport properties are grouped together to form
thermodynamic sets. By fixing the composition of a stream and two inde-
pendent stream variables (such as pressure and temperature, or pressure and
enthalpy), the program can fully calculate all of the thermodynamic properties
for that stream with the generators defined in that set.
Each set is headed by a METHODS statement and continues until the next
METHODS or STREAM DATA statement. For example, the following input
section defines a thermodyamic set:
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
STREAM DATA
...
It uses the SRK predefined system to calculate all of the stream properties.
(See Section 2.1.4, Predefined Systems and Section 2.4.1, Soave Modified
Redlich-Kwong.
In the following example, several different generators are assembled to create
a single set:
...
THERMODYNAMIC DATA
METHOD KVALUE=NRTL, PHI=SRK, &
ENTHALPY(V)=SRK, ENTHALPY(L)=IDEAL, &
TRANSPORT=PURE, RVPMETHOD, SET=01
KVALUE
NRTL 1,3,,-51.2,,2216,.200
STREAM DATA
...
In this case, NRTL liquid activity coefficients coupled with SRK vapor phase
fugacities are used in combination to establish K-values. Vapor enthalpies are
calculated via SRK, liquid enthalpies via pure component saturated liquid en-
thalpies, and transport properties via pure component blending. This thermo-
dynamic set is defined as set 01’’, and is used for RVP calculations.
Each unit operation that calculates stream properties has at least one associ-
ated thermodynamic set. The product streams, internal streams, and external
feeds (feed streams defined on a PROPERTY statement rather than from
other unit operations) all use that set for calculating the relevant thermody-
namic properties. Some units, such as columns and heat exchangers, have
multiple internal streams, and provision is made to allow multiple sets to be
used within the same unit operation. (See Section 2.1.5, Multiple Thermody-
namic Sets.)
Table 2.1.3-1 shows all of the available thermodyamic property generators.
Also given in that table are section numbers to refer to for more information on
each generator. A complete description of all keywords relevant to that gener-
ator is provided in that section.
SIMSCI Component and Thermodynamic Data Input Manual THERMODYNAMIC SETS

Table 2.1.3-1
Thermodynamic Generators
Method Description K-values Enthalpy Entropy Density Phi Section
Generalized Correlation Methods

IDEAL Ideal VLE VL - VL - 2.3.1
GS Grayson-Streed VLE(fw) - - - - 2.3.2
CS3 Chao-Seader VLE(fw) - - - - 2.3.3
IGS Improved Grayson-Streed VLLE(fw) - - - - 2.3.4
GSE Erbar Improved VLE(fw) - - - - 2.3.4
Grayson-Streed
CSE Erbar Improved VLE(fw) - - - - 2.3.4
Chao-Seader
CP Curl-Pitzer - VL VL - - 2.3.5
BK10 Braun K10 VLE(fw) - - 2.3.6
JG Johnson-Grayson - VL - - - 2.3.7
LK Lee-Kesler - VL VL VL 2.3.8
API API Liquid density - - - L - 2.3.9
RACKETT Rackett liquid density - - - L - 2.3.10
COSTALD COSTALD liquid density - - - L - 2.3.11
LIBRARY Library liquid entropy - L - - 2.3.12
Equation of State Methods

SRK Soave-Redlich-Kwong VLE1 (fw) VL VL V2 yes 2.4.1
PR Peng-Robinson VLE1 (fw) VL VL V2 yes 2.4.2
SRKKD SRK Kabadi-Danner VLLE VL VL V2 yes 2.4.3
SRKH SRK Huron-Vidal VLLE VL VL V2 yes 2.4.3
SRKP SRK Panagiotopoulos & Reid VLLE VL VL V2 yes 2.4.3
SRKM SRKP Modified VLLE VL VL V2 yes 2.4.3
SRKS SRK SimSci VLLE VL VL V2 yes 2.4.3
PRH PR Huron-Vidal VLLE VL VL V2 yes 2.4.3
PRP PR Panagiotopoulos & Reid VLLE VL VL V2 yes 2.4.3
PRM PRP Modified VLLE VL VL V2 yes 2.4.3
UNIWAAL UNIWAALS VLLE VL VL V2 yes 2.4.4
BWRS Benedict-Webb-Rubin-Starling VLE (fw) VL VL VL yes 2.4.6
HEXAMER Associating EOS for HF VLLE VL VL VL yes 2.4.7
systems
LKP Lee-Kesler-Plöcker VLLE(fw) VL VL VL yes 2.4.8
Liquid Activity Methods

NRTL NRTL VLLE - - - - 2.5.1
UNIQUAC UNIQUAC VLLE - - - - 2.5.2
UNIFAC UNIFAC VLLE - - - - 2.5.3
UFT1 UNIFAC Lyngby VLLE - - - - 2.5.4
UFT2 UNIFAC Dortmund VLLE - - - - 2.5.4
UFT3 Modified UNIFAC VLLE - - - - 2.5.4
UNFV UNIFAC Free volume option VLLE - - - - 2.5.4
WILSON Wilson equation VLE - - - - 2.5.5
VANLAAR van Laar equation VLLE - - - - 2.5.6
MARGULES Margules equation VLLE - - - - 2.5.7
REGULAR Regular Solution Theory VLLE - - - - 2.5.8
FLORY Flory-Huggins VLLE - - - - 2.5.9
HOCV Hayden-O’Connell vapor - V V V yes 2.5.12
fugacity
TVIRIAL Truncated virial vapor - yes 2.5.13
fugacity
IDIMER IDIMER vapor fugacity V V V yes 2.5.14
THERMODYNAMIC SETS SIMSCI Component and Thermodynamic Data Input Manual

Table 2.1.3-1, continued
Thermodynamic Generators
Method Description K-values Enthalpy Entropy Density Phi Section
Special Packages
ALCOHOL Alcohol package VLLE - - - - 2.6.1
GLYCOL Glycol package VLLE - - - - 2.6.2
SOUR Sour water package VLLE1 - - - - 2.6.3
GPSWATER GPA sour water package VLLE1 - - - - 2.6.4
AMINE Amine package VLLE1 L - - - 2.6.5
U1 - U15 User-supplied subroutines VLLE VL VL VL - 2.6.6
Additional Thermodynamic Generators

VANTHOFF van’t Hoff solubilities SLE - - - 2.7.1
SOLDATA User-supplied solubility data SLE - - - 2.7.2
DATA K-value data VLLE - - - 2.6.7
Symbols
VLLE - Vapor-liquid-liquid equilibrium
VLE - Vapor-liquid equilibrium
VLE (fw) - Vapor-liquid equilibrium with free water decant
SLE - Solid-liquid equilibrium
V - Applicable to vapor phase
L - Applicable to liquid phase
VL - Applicable to both vapor and liquid phase
Notes
i
1 - VLLE available, but not recommended
2 - Liquid density available, but not recommended
3 - GS is preferred to CS
Table 2.1.3-2
Features that Require Entropy
Feature
COMPRESSOR
EXPANDER
GIBBS Reactor
HCURVE Entropy Tables
EXERGY

Input
Description
METHOD SYSTEM{VLE or VLLE}=method, {KVALUE(SLE)=method},
{KVALUE(VLE or LLE or VLLE)=method,
ENTHALPY=method, DENSITY=method,
ENTROPY=method}, {PHI=method}, {HENRY},
{RVPMETHOD, TVPMETHOD},
{TRANSPORT=option}, {property(qualifier)=method,
REFPROP=SIMSCI} SET=setid, {DEFAULT}...
or
METHOD KVALUE{VLE or LLE or VLLE}=method,
{KVALUE(SLE)=method}, ENTHALPY=method,
DENSITY=method, {ENTROPY=method}, {PHI=method},
{HENRY}, {RVPMETHOD, TVPMETHOD},
{TRANSPORT=option}, {property(qualifier)=method,
REFPROP=SIMSCI} SET=setid ,{DEFAULT}...
SYSTEM This entry selects a predefined system of thermodynamic
property methods as tabulated in Table 2.1.4-1. There
are no default methods. If the SYSTEM entry is missing,
the user must select individual methods using the
KVALUE, ENTHALPY, ENTROPY, and DENSITY entries
described below. SYSTEM property methods may be
overridden individually with the additional use of the
KVALUE, ENTHALPY, ENTROPY, and DENSITY entries.
Methods for other properties usually are optional, but
may be required in a specific problem.
The optional qualifier on the SYSTEM entry indicates

which equilibrium calculations apply to the problem. Omit-
ting the qualifier is the same as specifying VLE.
VLE This qualifier indicates that the methods
included in the selected system apply to
vapor-liquid equilibrium calculations (nor-
mally, a single liquid phase is present). It
is the default.
VLLE Include this qualifier to indicate that the
selected system of methods apply to va-
por-liquid- liquid equilibria calculations.
When used, PRO/II rigorously models the
equilibrium between the two liquid
phases. If omitted, VLE is the default.
KVALUE(VLE) This entry is used to select a method from Table 2.1.3-1
KVALUE(LLE) to calculate vapor-liquid and liquid-liquid phase equilib-
rium K-values. The VLE qualifier may be omitted since it
is the default. The METHOD statement must include
KVALUE(VLE) when the SYSTEM entry is missing.
or This entry may be used instead of KVALUE(VLE) and
KVALUE(VLLE) KVALUE(LLE) when both use the same generators.

KVALUE(SLE) When a problem includes solid phase components, this
optional entry declares the method (chosen from Table
2.1.3-1) used to determine solid-liquid equilibria. Use of
this entry does not eliminate the need to declare either a
VLE or VLLE K-value method. See Chapter 2.7, Solid
Handling Methods.
DENSITY This entry is used to select a method from Table 2.1.3-1
to perform vapor and liquid density calculations when no
SYSTEM entry is present. Omitting the qualifier or speci-
fying VL as the qualifier indicates that the selected
method applies to all liquid and vapor phases. To apply
different methods for vapor and liquid calculations, use
both DENSITY(V) and DENSITY(L). Refer to Chapter
2.2, Application Guidelines, for recommendations on which
density method to use.
Note: Correlations and data for solid phase component density are supplied
in the Component Data Category.
ENTHALPY This entry is used to select a method from Table 2.1.3-1
to perform vapor and liquid enthalpy calculations when
no SYSTEM entry is present. Omitting the qualifier or
specifying VL as the qualifier indicates that the selected
method applies to all liquid and vapor phases. To apply
different methods for vapor and liquid calculations, use
both ENTHALPY(V) and ENTHALPY(L).
Note: Correlations and data for solid phase component enthalpy are sup-
plied in the Component Data Category.
ENTROPY This entry is used to select the method from Table 2.1.3-
1 used for vapor and liquid entropy calculations. Specify-
ing VL or omitting the qualifier indicates that the selected
method applies to all liquid and vapor phases. Use both
ENTROPY(V) and ENTROPY(L) to apply different meth-
ods to vapor and liquid calculations. This entry usually is
optional, but may be required when a problem includes any
of the unit operations or options shown in Table 2.1.3-2.
Note: Not all systems available on the SYSTEM entry declare an entropy
method, and the ENTROPY entry still may be required. Refer to Table 2.1.3-
2 to determine which features require an entropy method.
PHI This entry specifies the method from Table 2.1.3-1 used
to compute pure component and mixture vapor fugacity
coefficients (φi). It is available only when using a liquid ac-
tivity method to calculate equilibrium K-values. A fugacity
method generally is used for high pressure applications.
The default is PHI=IDEAL. See Sections 2.5.12 and
2.5.13.
HENRY The HENRY option applies prestored or user-supplied
Henry’s Law data to model dissolved gases in a liquid
solution. This option is available only when using a liquid

activity method for K-value calculations. This method em-
ploys linear mixing rules to compute ln(H). See Section
2.5.11, Henry’s Law for Non-condensible Components.
RVPMETHOD, These options are used to specify the thermodynamic
TVPMETHOD method to be used for RVP and TVP calculations. If
either RVPMETHOD or TVPMETHOD appears, the other
method defaults to that method specified. If neither
RVPMETHOD nor TVPMETHOD is specified, then the
stream RVP and TVP are calculated by the thermody-
namic method used in generating that stream.
TRANSPORT This entry requests the calculation of all transport proper-
ties, including vapor and liquid viscosities, vapor and liq-
uid thermal conductivities, and liquid surface tension
values. Alternatively, use one or more of the options de-
scribed below to select transport property methods indi-
vidually. The program does not calculate transport
properties unless requested by the presence of these
entries. Entering TRANSPORT with no argument is the
same as using TRANSPORT=PURE. See Section 2.8.1,
Transport.
property This entry requests the calculation of special refinery
properties. See Section 2.8.2, Special Properties, for
available methods.
REFPROP This keyword is used to supply the default methods for
calculating special stream refinery properties. The SIM-
SCI option is used to specify the PRO/II v3.3 calculation
methods and v3.3 properties. These properties are KVIS,
CLOU, POUR, FLPT, SULF, and CETA.
SET This entry supplies a label that uniquely identifies the
method set. When a problem includes more than one
method set, each set must have an assigned label. The
labels allow each unit operation to select a specific set of
thermodynamic methods. The setid is a unique identifier
and may contain up to 12 alphanumeric characters, ex-
cluding delimiters and embedded blanks. See Section
2.1.5, Multiple Thermodynamic Sets.

2.1.4 PREDEFINED SYSTEMS
General The use of predefined systems is a convenient, shortcut method of specifying

Information thermodynamic sets. A predefined system may be selected by using the SYS-
TEM keyword. This option uses a single entry to declare several property meth-
ods at once.
In general, each predefined system includes methods for computing K-values,
vapor and liquid enthalpies, and vapor and liquid densities. Predefined sys-
tems using generalized and equation of state methods and special package
systems also include an entropy property method. Predefined liquid activity
systems do not include an entropy method.
As an example, the following METHOD statement uses the SRK system of
thermodynamic generators (see Section 2.4.1, Soave Modified Redlich-
Kwong, for keyword definitions):
METHOD SYSTEM=SRK
From Table 2.1.4-1, we can see that this is equivalent to the following
METHOD statement:
METHOD KVALUE=SRK, ENTHALPY=SRK, ENTROPY=SRK, &
DENSITY(V)=SRK, DENSITY(L)=API
or even more explicitly:
METHOD KVALUE=SRK, &
ENTHALPY(V)=SRK, ENTHALPY(L)=SRK, &
ENTROPY(V)=SRK, ENTROPY(L)=SRK, &
DENSITY(V)=SRK, DENSITY(L)=API
Input Table 2.1.4-1 shows the predefined systems available and the property meth-
Overview ods used for each one.
SIMSCI Component and Thermodynamic Data Input Manual PREDEFINED SYSTEMS

Table 2.1.4-1
Systems of Thermodynamic Methods
Methods for Evaluating Properties

VLE or Enthalpy Density
SYSTEM VLLE K-values vapor liquid Entropy vapor liquid
IDEAL VLE IDEAL IDEAL IDEAL IDEAL IDEAL
GS VLE1 GS CP CP CP SRK API
CS2 VLE1 CS CP CP CP SRK API
IGS VLLE1 IGS CP CP CP SRK API
GSE VLE1 GSE CP CP CP SRK API
CSE VLE1 CSE CP CP CP SRK API
BK10 VLE1 BK10 JG JG CP IDEAL API

SRK VLE1,3 SRK SRK SRK SRK SRK API
1,3
PR VLE PR PR PR PR PR API
SRKKD VLLE SRKKD SRKKD SRKKD SRKKD SRKKD API
SRKH VLLE SRKH SRKH SRKH SRKH SRKH API
SRKP VLLE SRKP SRKP SRKP SRKP SRKP API
SRKM VLLE SRKM SRKM SRKM SRKM SRKM API
SRKS VLLE SRKS SRKS SRKS SRKS SRKS API
PRH VLLE PRH PRH PRH PRH PRH API
PRP VLLE PRP PRP PRP PRP PRP API
PRM VLLE PRM PRM PRM PRM PRM API
UNIWAAL VLLE UNIWAAL UNIW UNIW UNIW UNIW API
BWRS VLE1 BWRS BWRS BWRS BWRS BWRS BWRS
HEXAMER VLLE HEXAMER HEXAMER HEXAMER HEXAMER HEXAMER API
LKP VLLE1 LKP LKP LKP LKP LKP API

NRTL VLLE NRTL IDEAL IDEAL - IDEAL IDEAL
UNIQUAC VLLE UNIQUAC IDEAL IDEAL - IDEAL IDEAL
UNIFAC VLLE UNIFAC IDEAL IDEAL - IDEAL IDEAL
UFT1 VLLE UFT1 IDEAL IDEAL - IDEAL IDEAL
UNFV VLLE UNFV IDEAL IDEAL - IDEAL IDEAL
WILSON VLE WILSON IDEAL IDEAL - IDEAL IDEAL
VANLAAR VLLE VANLAAR IDEAL IDEAL - IDEAL IDEAL
MARGULES VLLE MARGULES IDEAL IDEAL - IDEAL IDEAL
REGULAR VLLE IDEAL IDEAL - IDEAL IDEAL
FLORY VLLE REGULAR IDEAL IDEAL - IDEAL IDEAL
FLORY
Special Packages
ALCOHOL VLLE NRTL SRKM IDEAL SRKM SRKM IDEAL
GLYCOL VLLE SRKM SRKM SRKM SRKM SRKM API
SOUR VLLE3 SOUR SRKM IDEAL SRKM SRKM IDEAL
GPSWATER VLLE3 GPSWATER SRKM IDEAL SRKM SRKM IDEAL
AMINE VLLE3 SRKM AMINE SRKM SRKM IDEAL
AMINE
2 3
1 May decant free water GS preferred to CS VLLE available, but not recommended
PREDEFINED SYSTEMS SIMSCI Component and Thermodynamic Data Input Manual

2.1.5 MULTIPLE THERMODYNAMIC SETS
General In most cases, each problem includes a single set of methods for calculating
Information all thermodynamic properties. However, a flowsheet may contain widely varying
process conditions that dictate the use of more than one set. To facilitate this, the
program allows an unlimited number of sets of methods in each problem.
All method sets defined in the Thermodynamic Data Category are available for
use in the remainder of the problem. When a single method set is present, all
unit operations use that set. When two or more sets appear, each unit opera-
tion may select any of the defined sets. Some units may use more than one
set. For example, in PRO/II:
• A rigorous heat exchanger may use one method set for the shell side
and a second for the tube side.
• A chemicals column is known to have two liquid phases on only two
trays. To prevent the CHEMDIST algorithm from performing CPU inten-
sive three phase calculations on all trays, a VLLE set is declared on
those two trays, and a VLE set is declared for the remainder.
Individual unit operations select specific sets using the unit operations
METHOD statement. See Chapter 42, Unit Operation Input, in the PRO/II Key-
word Input Manual.
Streams cannot select thermodynamic methods sets. Instead, they adopt the
methods declared by the unit operations modules. The following hierarchy of
defaulting governs the selection of thermodynamic methods applied to stream
calculations.
1. Product streams use the thermodynamic methods of the unit operation
from which they flow.
2. Feed streams that are not products of unit operations use the thermody-
namic methods of the unit operations they feed.
3. In all other cases, streams use the default methods set.
The Default Method Set

One set of thermodynamic methods serves as the default set. When a unit
operation does not explicitly specify a method set, the default set prevails. Nor-
mally, the program assumes the first set declared in the Thermodynamics Data
Category is the default set; however, the use may declare any set as the default
by including the DEFAULT keyword on the METHOD statement of that set.
Note: Only one default set may exist in each problem.
Method Set Requirements

When an input file contains two or more thermodynamic method sets, each set
must be assigned a unique label (identifier). The label allows individual unit op-
erations to select a desired set.
Each method set is a complete set; that is, it contains declared methods for all
required properties.
SIMSCI Component and Thermodynamic Data Input Manual MULTIPLE THERMODYNAMIC SETS
Avoiding Inconsistent Methods
Improper use of multiple thermodynamic methods can cause serious disconti-
nuities that produce erroneous results. For example, both the SRK and Curl-
Pitzer methods are based on deviations from ideal gas values. However, they
predict different enthalpy values for a mixture at any given temperature and
pressure. Thus, an adiabatic flash using the SRK method predicts an incorrect
temperature value for a feed stream with a Curl-Pitzer enthalpy. The stream
enthalpy first should be reset by performing an isothermal, dew point, or bub-
ble point flash calculation (as appropriate) using the new enthalpy method.
Multiple Method Sets in Distillation Columns

For rigorous column calculations, provision exists to consider the column as
comprised of sections, with different method sets used in the sections. This op-
tion requires great care to ensure that the data sets interface smoothly, without
discontinuities when moving from one section to another. Changes in enthalpy
methods will nearly always cause unrealistic temperature and flow profiles.
Example 2.1.5.1: A hydrocarbon-water mixture is modeled using both VLE and rigorous
VLLE thermodynamics.
TITLE PROB=SETS
CALCULATION COMPOSITIONAL, NETWORK
FCODE PIPE=BBM
DIMENSION ENGLISH
DEFAULT TAMBIENT=65, ROUGH(IN)=0.001, IDPIPE(IN)=32
SEGMENT DLVERTICAL=6, DLHORIZONTAL=1500
COMPONENT DATA
LIBID 1,C3/2,NC4/3,H2O
THERMODYNAMIC DATA
METHOD SYSTEM(VLE)=SRK, SET=2PHASE, DEFAULT
METHOD SYSTEM(VLLE)=SRKM, SET=3PHASE
STRUCTURE DATA
SOURCE NAME=1, TEMP=60,PRES(esti)=250, &
COMP=50/40/10, SET=2PHASE
SOURCE NAME=2, TEMP=60,PRES(esti)=250, &

COMP=50/40/10, SET=3PHASE
LINK NAME=L1,FROM=1,TO=3 , PRINT

PIPE NAME = E037, LENGTH=0.010
LINK NAME=L2,FROM=2,TO=4 , PRINT
PIPE NAME = E038, LENGTH=0.010
SINK NAME=3 , PRES= 160.000 , RATE(ESTI)=200.0

SINK NAME=4 , PRES= 160.000 , RATE(ESTI)=200.0
END
MULTIPLE THERMODYNAMIC SETS SIMSCI Component and Thermodynamic Data Input Manual
The first thermodynamic set, identified as ‘‘2PHASE’’, uses the predefined SRK
set to calculate all thermodynamic properties. The use of the ‘‘VLE’’ argument
(which is the default) implies that, although you can decant a pure water
phase, you cannot perform rigorous liquid-liquid equilibrium calculations.
The second set, identified as ‘‘3PHASE’’, uses the predefined SRKM set. This
method is better suited than SRK for rigorous three phase calculations. The
‘‘VLLE’’ argument implies that all equilibrium calculations using this set will at-
tempt to find two liquid phases.
2.1.6 FREE-WATER DECANT CONSIDERATIONS
General Free-water decant is useful when handling mixtures that form water as a
Information nearly pure immiscible phase. Such systems are common in hydrocarbon-
water mixtures in refinery and gas processing plants. For engineering pur-
poses, it may be assumed that the water phase is pure. This reduces the
computational time required to solve these problems with rigorous VLLE mod-
els. See Table 2.1.3-1 for K-value generators that support free-water decant.
When free-water decant is not supported for a particular thermodynamic set,
the WATER statement is disregarded by PRO/II.
When the free-water decant option is turned on, water properties except trans-
port are calculated from the Keenan and Keyes steam tables. By default, all
values are calculated as if the water were at saturated conditions, which saves
a significant amount of CPU time. If superheated steam is present, the PROP-
ERTIES=STEAM option should be selected. This will calculate steam proper-
ties based on the full Keenan and Keyes equation of state for water.
The GPSA method is based on the GPSA Data Book, Figure 20-3. This option
is useful for natural gas mixtures at pressures above 2000 psia.
When the free-water decant option is turned off, water properties are calcu-
lated from the prevailing property generators. Beware that many of the stand-
ard generators (i.e., SRK, PR and GS), are poorly suited for calculating
properties of highly polar, non-hydrocarbons such as water.
Note: A WATER statement may appear only after a METHOD statement.
Therefore water properties apply only to that thermodynamic set.
SIMSCI Component and Thermodynamic Data Input Manual FREE-WATER DECANT CONSIDERATIONS
Example: the water solubility in hydrocarbon will be calculated via the API kero-
sene solubility curve for thermodynamic set SRK only.
...
THERMODYANAMIC DATA
METHOD SYSTEM=SRK, SET=SRK
WATER SOLUBILITY=KEROSENE
METHOD SYSTEM=GS, SET=GS
...
Input Water Handling Statement

Description
WATER DECANT=ON or OFF, GPSA,
SOLUBILITY=SIMSCI or KEROSENE or EOS,
PROPERTY=SATURATED or STEAM
DECANT This turns the water decant option on or off.

ON This is the default when SRK, PR, GS, CS,
GSE, CSE, IGS, LKP, BK10 or BWRS methods
are used. Water is treated as a non-rigorous
component that may be decanted as a pure
aqueous phase. The hydrocarbon phase has
some water dissolved in it according to the cal-
culated solubility. K-values for water are com-
puted from:
Kw = P0 / (XΘ π)
where:
P0 is the partial pressure of water
XΘ is the solubility of water in the liquid

hydrocarbon phase and
π is the system pressure.

OFF Water is treated as a regular component and all
other entries on the WATER statement are
ignored.
GPSA When DECANT=ON is selected, the presence of this key-
word requests the calculation of water partial pressures
based on the GPSA Data Book, Figure 20-3, instead of
the steam tables. This option is useful for natural gas mix-
tures at pressures above 2000 psia.
SOLUBILITY This statement selects the method for computing water
solubility in the hydrocarbon phase.
SIMSCI This is the default. Water solubility calcu-
lations are based on the solubility of water
in the following individual components:
FREE-WATER DECANT CONSIDERATIONS SIMSCI Component and Thermodynamic Data Input Manual
Library components in the Paraffin,
Naphthalene, Unsaturated and Aro-
matic classes, carbon disulfide, methyl
mercaptan, ammonia, argon, carbon
dioxide, helium, hydrogen chloride,
hydrogen sulfide, nitrogen, nitrous
oxide, oxygen, sulfur dioxide, and air.
For pseudocomponents, the water solubil-

ity is calculated as a function of the Wat-
son K-factor.
Note: When the SIMSCI option is used in

a problem containing components other
than those listed above, or containing
NONLIB components, the program esti-
mates the correlation parameters for
these components and prints a warning
message.
KEROSENE Water solubility calculations are based on
the data for the solubility of water in kero-
sene, as presented in the API Technical
Data Book, Figure 9A1.4.
EOS The water solubility in the hydrocarbon
phase is calculated from the water K-
value computed by the equation of state
method. Water-hydrocarbon interaction
parameters are retrieved from the dat-
abanks or estimated using the Kabadi-
Danner method.
PROPERTY This option allows for the selection of the water proper-
ties calculation basis.
SATURATED This is the default. Water properties are
based on vapor/liquid curves. This option
is adequate for most problems, and re-
quires the least computing time.
STEAM The basis for computing water properties
is the Keenan and Keyes equation of
state for water. It is recommended when
water is present as a superheated vapor.
Note: If the WATER option is used, the predefined system or K-value
method in use must be able to handle free water decant, or else the WATER
statement is ignored. When any of the predefined or K-value generators
SRK, PR, GS, CS, GSE, CSE, IGS, LKP, BK10 or BWRS are selected, free
water decant is automatically activated. If water is to be treated as any other
component, or in a rigorous manner, WATER DECANT=OFF must be se-
lected. The WATER statement applies only for that particular METHOD
statement.
SIMSCI Component and Thermodynamic Data Input Manual FREE-WATER DECANT CONSIDERATIONS
Example 2.1.6.1: SRK is used to model the phase behavior of a hydrocarbon/water mixture.
TITLE PROJECT=MANUAL, USER=SIMSCI,PROB=HC-WATER
CALCULATION COMPOSITIONAL, SINGLE
FCODE PIPE=BBM
DIMENSION ENGLISH
$
COMPONENT DATA
LIBID 1,H2O/2,C3/3,NC4/4,NC5/5,NC6
$
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
$
STRUCTURE DATA
SOURCE NAME=1, PRES=100, TEMP=100, RATE=100, *
COMPOSITION=100/100/100/100/100, NORMALIZE
$
PIPE LENGTH=3800, ECHG=-100
END
2.1.7 VAPOR-LIQUID-LIQUID EQUILIBRIUM CONSIDERATIONS
General Declaring a VLLE set

Information
The program provides a number of methods that can rigorously calculate va-
por-liquid-liquid equilibrium. Most unit operation modules support this capabil-
ity. The user must specifically request VLLE calculations on the METHOD
statement in one of three ways:
• by including the VLLE qualifier when using the SYSTEM entry (Table
2.1.7-1).
• by including the VLLE qualifier when using the KVALUE entry to de-
clare the method used to calculate equilibrium K-values (Table 2.1.7-1).
• by including both a KVALUE(VLE) and KVALUE(LLE) entry to declare
the method used to calculate equilibrium K-values (Table 2.1.7-1).
When entering K-value data, VLE and LLE data are entered on separate
KVALUE(VLE) and KVALUE(LLE) property statements respectively. See Chap-
ters 2.3 through 2.4. All other input requirements for VLLE are the same as for
VLE method sets. Table 2.1.7-1 lists the method systems that support rigorous
VLLE modeling.
Often, not all the unit operations in a problem perform VLLE calculations, mak-
ing it desirable to include both VLE and VLLE methods sets in a single prob-
lem. The user may define separate method sets for the VLE and VLLE
methods. Unit operations that use the VLE method will not attempt VLLE calcu-
lation, substantially reducing computational time.
VAPOR-LIQUID-LIQUID EQUILIBRIUM CONSIDERATIONS SIMSCI Component and Thermodynamic Data Input Manual
Table 2.1.7-1
VLLE Predefined Systems and K-value Generators
K-value Method System

SRK1 AMINE SRK1 NRTL
SRKM NRTL SRKM UNIQUAC
SRKKD UNIQUAC SRKKD UNIFAC
SRKH UNIFAC SRKH UFT1
SRKP UFT1 SRKP UFT2
SRKS UFT2 SRKS UFT3
PR1 UFT3 PR1 UNFV
PRM UNFV PRM VANLAAR
PRH VANLAAR PRH MARGULES
PRP MARGULES PRP REGULAR
UNIWAALS REGULAR UNIWAALS FLORY
IGS FLORY IGS ALCOHOL
GSE SOUR GSE GLYCOL
CSE GPSWATER CSE SOUR
HEXAMER LKP AMINE GPSWATER
HEXAMER LKP
1 VLLE available, but not recommended
Liquid-liquid equilibrium (LLE) calculations are a subset of VLLE. For example,

a VLLE methods set must be declared when modeling a liquid-liquid extraction
(LLEX) unit operation.
The following example shows three equivalent input sections that declare
VLLE phase behavior. Each of these files uses the NRTL binary interaction pa-
rameters as supplied in the SIMSCI databank.
...
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=NRTL
...
...
THERMODYNAMIC DATA
METHOD KVALUE(VLLE)=NRTL, ENTHALPY=LIBRARY
...
...
THERMODYNAMIC DATA
METHOD KVALUE(VLE)=NRTL, KVALUE(LLE)=NRTL, &
ENTHALPY=LIBRARY
...
SIMSCI Component and Thermodynamic Data Input Manual VAPOR-LIQUID-LIQUID EQUILIBRIUM CONSIDERATIONS
Specifying Databanks
Table 2.1.7-2 shows the databanks available.
Table 2.1.7-2
Available Databanks
BANK= Method Type of Data

SIMSCI NRTL VLE and LLE interaction coefficients
UNIQUAC VLE and LLE interaction coefficients
SRK
PR
SRKH
PRH
SRKM binary interactions
PRM and
SRKP pure component alpha values
PRP
SRKK
SRKS
BWRS binary interactions

RK1 / RK2 interaction coefficients
COSTALD component critical properties
RACKETT component Rackett parameters
HENRY Henry’s Law solubility data
ALCOHOL NRTL binary coefficients for specific components
GLYCOL SRKM binary interactions and pure component alphas
NONE omit all databank data
AZEOTROPE= Method Type of data

SIMSCI All liquid activity azeotropic data for pairs of components
methods
NONE omit all azeotropic databank data
The user may specify any number of the available databanks by using the
BANK option on each property statement or the AZEOTROPE option for azeot-
ropic data. BANK=SIMSCI is the default specification for all properties except
for GLYCOL and ALCOHOL package K-values. The program searches the dat-
abanks in the order they appear on the PROPERTY statement, and automat-
ically retrieves any data required for the property method (specified on the
METHOD statement).
Any data supplied in the Component Data Category of input or on data state-
ments in the Thermodynamic Data Category of input are used instead of the
data retrieved from the databanks. The BANK=NONE entry suppresses all dat-
abank operations.
Example:
METHOD KVALUE=NRTL, ...
KVALUE BANK=SIMSCI, ALCOHOL
searches the SIMSCI databank, then the ALCOHOL databank for VLE interac-
tion parameters.
Specifying Key Components
Specifying VLLE equilibrium on the METHOD statement allows the use of the
two optional entries, L1KEY and L2KEY. These two entries allow the user to
specify the dominant component in the L1 and L2 phases. If these entries are
missing, the program estimates the key components during each K-value
evaluation. The most dense stream forms the L2 or W phase. If one of the liq-
uids is an aqueous phase, water will (in the majority of cases) be designated
as the L2KEY component.
Specifying Separate VLE and LLE Models

When specifying different K-value methods for VLE and LLE calculations, or
supplying different interaction parameters for VLE and LLE calculations using
the same method, some thermodynamic inconsistency is necessarily intro-
duced. Unfortunately, model parameters regressed to VLE data seldom do an
adequate job of modeling LLE, and vice-versa. Using different VLE and LLE
methods of data can overcome this problem. The user should be aware, how-
ever, that for a system that exists in all three phases, V, L1, L2, the L1 and L2
phases will be in equilibrium according to the LLE method data. The V-L1 and
V-L2 equilibria, according to the VLE method/data, are averaged to give com-
promise V-bulk L equilibrium. Each L phase may not necessarily be at its bub-
ble point, or in equilibrium with the vapor phase, at the final conditions of
pressure, temperature and individual phase composition.
In the following example, the first thermdynamic set uses the SRKM equation
of state. The second set uses conventional SRK.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRK, SET=SRK_VLE
METHOD SYSTEM=SRKM, SET=SRK_VLLE
STREAM DATA
...
When retrieving interaction parameters from the SIMSCI databank, the pro-
gram follows some special rules to minimize these inconsistencies:
If no KVALUE(VLE) or KVALUE(LLE) statements are given (i. e., all data are
retrieved from the SIMSCI databank), the program searches the LLE databank
for interaction parameters first, and the VLE databank second for all data.
Thus all phases will be governed by the same set of coefficients as follows:
VLE Interface LLE Interface
LLE databank LLE databank
VLE databank VLE databank
Set interaction parameter Set interaction parameter
to zero to zero
If a KVALUE(VLE) statement is given, but KVALUE(LLE) is not given, the inter-
action parameters for the VLE and LLE interfaces are searched for in the fol-
lowing order:
KVALUE(VLE) statement KVALUE(VLE) statement
LLE databank LLE databank
VLE databank VLE databank
Fill if requested (see Section 2.5.10) Fill if requested (see Section 2.5.10)
Set interaction parameter Set interaction parameter
to zero to zero
If a KVALUE(LLE) statement is given, the interaction parameters are searched
for in the following order:
KVALUE(VLE) statement KVALUE(LLE) statement
VLE databank LLE databank
Fill if requested (see Section 2.5.10) VLE databank
Set interaction parameter Fill if requested (see Section 2.5.10)
to zero Set interaction parameter
to zero
Input The METHOD Statement

Description
METHOD SYSTEM(VLLE)=method, {L1KEY=i, L2KEY=j,}...
or
METHOD KVALUE(VLLE)=method, {L1KEY=i, L2KEY=j}, ...
or
METHOD KVALUE(VLE)=method, and
KVALUE(LLE)=method, {L1KEY=i, L2KEY=j,}...
SYSTEM(VLLE) This selects the VLLE predefined thermodynamic system

or or K-value generator to be used in the problem. The
KVALUE(VLLE) VLLE systems and K-value generators available are
given in Table 2.1.7-1.
L1KEY The L1KEY and L2KEY optional entries identify the most
and prevalent components expected in the first liquid phase
L2KEY and in the second liquid phase. These entries are op-
tional, and PRO/II will estimate the key components if
they are not given. In the majority of cases, water (when
present) is designated as the L2KEY component. Desig-
nation of the two key components is suggested for par-
tially miscible systems containing little or no water.
Note: While it is not necessary to designate the key components, it is
strongly recommended. Three-phase calculations are time consuming.
The algorithm uses an immiscible pair of components to initialize the distribu-
tion of components between liquid phases. Specifically declaring the key
components instead of relying on the calculations to find an appropriate pair
significantly reduces the time required to reach a solution.
K-value Data Optional)

KVALUE(VLE) BANK=SIMSCI or NONE, ...
and
KVALUE(LLE) BANK=SIMSCI or NONE, ...
Note: When used for entering K-value data, VLE and LLE data must be en-
tered on separate property statements. See Chapters 2.3 to 2.6 for details
on format and definition of the data entries.
Examples 2.1.7.1: A mixture of furfural, cyclohexane, heptane and nonane at 85 F and

1.5 atmospheres is to be modeled using NRTL thermodynamics . This system
forms two liquid phases.To avoid arbitrary allocation of key components by the
calculation algorithm, the key components are designated by the user. The ex-
plicit declaration of the dominant components ensures that the Liquid2 stream
contains the cyclohexane-rich phase, while the Liquid1 stream contains the fur-
fural-rich liquid.
TITLE PROB=VLLE
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,FURFURAL/2,CYHEXANE/3,HEPTANE/4,NONANE
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=NRTL, L1KEY=1,L2KEY=2
STRUCTURE DATA
SOURCE NAME=1, TEMP=85,PRES(ATM)=1.5, &
COMP=35/25/20/10
END
2.1.7.2: A small amount of formic acid and benzene is present an aqueous
stream. Note that, as the key components are not specified by the user, the
L2KEY component (i.e., the dominant component in the second liquid product)
is designated to be water.
TITLE PROBLEM=VLLE
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,BENZENE/2,FORMIC/3,H2O/4,BENZOIC
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=NRTL, TRANS=PURE, PHI=HOCV
KVALUE(VLE) FILL=UNIF
KVALUE(LLE) FILL=UNIF
STRUCTURE DATA
SOURCE NAME=1, TEMP=86,PRES=21.3, RATE(M)=162.6, &
COMP(M)=1,0.1001/2,1.9059/3,160.6/4,0.0002, NORMALIZE
END2.1.7-3: A mixed alcohol/water feed is modeled using the VLE NRTL

method. The NRTL binary interaction data are obtained from the ALCOHOL
databank.
TITLE PROBLEM=VLLE
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,DIPE/2,IPA/3,H2O/4,BUTANOL
THERMODYNAMIC DATA
METHOD KVALUE(VLE)=NRTL,ENTH(V)=SRKM,ENTH(L)=IDEA, &
DENS(V)=SRKM,DENS(L)=IDEA,SET=SET01, &
DEFAULT
KVALUE(VLE) BANK=ALCOHOL,SIMSCI
STRUCTURE DATA
SOURCE NAME=1, PRES=20, TEMP=150, RATE(M)=1000, *
COMP(M)=1,20/2,60/3,900/4,20, NORMALIZE
END
2.2 Application Guidelines
This section presents simple heuristic rules for selecting suitable methods for
performing thermodynamic property calculations.
Note: Although these rules were developed specifically for the PRO/II program,
the general guidelines still apply to fluid flow applications. However, the examples
at the end of this section were developed specifically for this program.
General Usually, there are several thermodynamic methods suitable for any given appli-
Information cation. The user always should try to determine which methods give the best
representation of the whole flowsheet, while trying to select the simplest, most
appropriate thermodynamic options. The user should bear in mind that the
best thermodynamic method is the one that gives the best agreement with real-
ity. When laboratory or actual operating data are available, it may be neces-
sary to try several options and compare the results to obtain the best possible
model.
The following guidelines are divided into four basic categories of applications.
These are:
• Refinery and Gas Processing
• Natural Gas
• Petrochemical
• Chemical and Environmental
For each application, the various types of unit operations encountered have
recommended thermodynamic methods.
2.2.1 REFINERY AND GAS PROCESSING APPLICATIONS
Water For most systems containing water, it is perfectly satisfactory to use the de-
Handling fault water decant option with the simpler hydrocarbon thermodynamic meth-
ods. These are:
SRK, PR, CS, GS, CSE, GSE, IGS, BK10, BWRS.
For each of these methods, the amount of water dissolved in the hydrocarbon
phase is calculated using either the SIMSCI or the KEROSENE correlation.
The SIMSCI method is based on the solubility of water in the pure compo-
nents, while the KEROSENE correlation is based on the solubility of water in
kerosene, given in the API Technical Data Book, Figure 9A1.4. In addition,
SRK and PR can use the EOS method for calculating the water solubility.
The remaining water may be decanted as a pure liquid water stream. The
properties of this pure water stream can be calculated using saturated water
properties or by using the full Keynan and Keyes equation of state for water.
The Keynan and Keyes equation should be used if water is present as super-
heated vapor.
SIMSCI Component and Thermodynamic Data Input Manual REFINERY AND GAS PROCESSING APPLICATIONS
February 1997 Application Guidelines 165
The program uses the vapor pressure of water at the temperature of the sys-
tem to calculate the amount of water in the vapor phase. The user can select
either the (default) built-in steam tables or the GPSA Data Book, Figure 20-3
for the water vapor pressure. The GPSA values should be used for natural
gas systems above 2000 psia (136 atmospheres).
For systems where the solubility of hydrocarbon in water is significant, a more
accurate method should be used. The Kabadi-Danner modification to the SRK
equation of state (SRKKD) is recommended. This method may be selected by
using either SYSTEM(VLLE)=SRKKD or KVALUE(VLLE)=SRKKD on the
METHOD statement. The SRKKD method performs rigorous vapor-liquid-liq-
uid equilibrium calculations to predict the amount of water in the hydrocarbon
phase and the amount of hydrocarbon in the water phase. It uses interaction
parameters for the water and hydrocarbons based on the amount of water pre-
sent in each phase.
Low Pressure Vacuum towers and atmospheric crude towers are representatives of low pres-
Crude sure crude systems. These units generally exhibit nearly ideal behavior, and
Systems simpler methods can be used very successfully. The accuracy of the results
depends much more on the characterization of the crude feed than on the ther-
modynamic method chosen. The BK10 method usually is adequate and
quicker than more complex general hydrocarbon methods such as GS, SRK or
PR. The user may wish to solve the unit with BK10 as a first attempt, and then
use a more complex method if the results are not satisfactory. If the results do
not agree with plant data, the user should try different assay and charac-
terization methods before employing other thermodynamic methods. The API
method should be used for calculating the liquid density.
Thermal cracking is a common source of error when modeling vacuum units.
A laboratory analysis of the vacuum tower overhead product can be used to es-
timate the amount of light ends to be added to the feed stream in order to cor-
rectly model the column. In lieu of a direct analysis, methane can be added to
the feed and adjusted until the temperature profiles match the plant data.
Recommended
Methods Comments
BK10 Fast and easy to use, and gives acceptable answers.
GS/IGS/GSE Comparable to BK10 for low pressure systems. Substitut-
ing LK for CP enthalpies may improve answer.
SRK / PR The results will be somewhat better than with BK10 near
the top of the tower where light ends may predominate.
May require more CPU time than BK10.
High Pressure Towers above atmospheric pressure usually contain greater concentrations of
Crude lighter components and therefore require more complex thermodynamic meth-
Systems, ods. BK10 has been used extensively in the past for these types of applica-
FCCU Main tions, but PR, SRK, GSE, IGS, and GS can be expected to give better
and Coker Main answers. The user should remember that the characterization of the petro-
Fractionators leum fractions is more important than the thermodynamic method for obtaining
good agreement with plant data. The API method should be used for the liquid
density.
REFINERY AND GAS PROCESSING APPLICATIONS SIMSCI Component and Thermodynamic Data Input Manual
166 Application Guidelines February 1997
For FCCU main fractionators, the petroleum fractions are much more hydro-
gen deficient than are crude fractions. Since most characterization correla-
tions are derived from crude petroleum data, it is expected that the results will
be less accurate than for crude fractions.
Recommended
Methods Comments
GS/GSE/IGS Usually faster than SRK or PR, but less accurate in the pres-
ence of a high concentration of light components. Substitut-
ing LK for CP enthalpies may improve the answers.
SRK / PR Use SRK or PR if light crudes dominate the top of the
tower.
Reformers and These units contain streams with a high hydrogen content. For the SRK and
Hydrofiners PR methods the PRO/II databanks contain extensive binary interaction pa-
rameters for component pairs involving hydrogen. The API method should be
used for the liquid density.
Historically, GS has been used successfully with hydrogen rich systems. In
general, SRKM and PRM should give better results with the improvement in in-
teraction parameters over previous versions.
Recommended
Methods Comments
SRKM / PRM Recommended because of the high concentration of hy-
drogen present.
Lube Oil and These units generally have non-ideal components present and require a more
Solvent complex thermodynamic method. SRKM or PRM is recommended, but the an-
De-asphalting swers will only be as good as the interaction parameters supplied by the user
Units for the non-ideal components. This complex method should not be used un-
less such data are available. If no specific data are available, SRKM yields re-
sults comparable to SRK, and the general SRK or PR method should be used.
The API method should be used for the liquid density.
Recommended
Methods Comments
SRKM/PRM Recommended when using user-supplied interaction data
for non-ideal components.
SRK / PR Use in place of SRKM or PRM when no user-supplied in-
teraction data are available. These methods require less
CPU time than SRKM or PRM.
SIMSCI Component and Thermodynamic Data Input Manual REFINERY AND GAS PROCESSING APPLICATIONS
2.2.2 NATURAL GAS SYSTEMS
For systems with less than 5 percent N2, CO2 or H2S, general equations of
state such as SRK, PR, or BWRS give excellent answers. The interaction pa-
rameters for hydrogen, carbon dioxide, nitrogen, and hydrogen sulfide are esti-
mated using general correlations when user-supplied interaction parameters
are not available. The BWRS method should be used with more caution, since
it does not extrapolate as well as SRK or PR into the supercritical region.
For systems with higher concentrations of the sour gases, the default interac-
tion parameters may not produce the best possible answers. A general equa-
tion of state should still be used, but the user should supply better interaction
parameters to obtain good results.
The default water decant option is usually acceptable. However, for high pressure
systems where the solubility of hydrocarbon in water is significant and the solubil-
ity correlations of water in hydrocarbon break down, the Kabadi-Danner modifica-
tion to SRK should be used with the VLLE option. The Kabadi-Danner option as
implemented has been extended to include nitrogen, hydrogen, carbon dioxide,
carbon monoxide, and hydrogen sulfide as specific components. Petroleum frac-
tion components are approximately identified as paraffins, olefines, aromatics, or
naphthenes, according to their Watson characterization parameters, when suitable
interaction parameters are supplied by the user.
For systems containing non-hydrocarbon components (such as methanol and
glycol acting as inhibitors), more complex mixing rules must be used to obtain
good results. The SRKM and PRM methods work well for these systems, but
the user must ensure that all the relevant interaction data are entered. These
methods automatically access the SIMSCI databank to retrieve all available in-
teraction data, but the user may have to supply additional data if the data for a
component pair are not in the bank. The VLLE option must be specified on the
METHOD statement if two liquid phases are expected.
Use the COSTALD method to calculate the liquid density for T r < 0.95. This
option is not the default method and must be specifically requested.
Recommended
Methods Comments
SRK / PR / BWRS These methods give good results for most hydrocarbon
and hydrocarbon-water systems.
SRKKD Use SRKKD(VLLE) for high pressure systems containing
hydrocarbons and water. SRKKD uses more CPU time
than SRK. Do not use SRKKD if other polar components,
such as methanol, are present.
SRKM / PRM / Use these methods for systems containing water and other
SRKS polar components, such as methanol. Always use the VLLE
option with these methods for this type of system.
SRKP / PRP Simpler versions of SRKM and PRM. These methods are not
as good as SRKM or PRM and do not significantly reduce CPU
time.
NATURAL GAS SYSTEMS SIMSCI Component and Thermodynamic Data Input Manual
Glycol The GLYCOL bank of interaction parameters for the SRKM method has been
Dehydration created for these systems. This bank is a sub-section of the general SRKM in-
Systems teraction bank, and the data have been fitted over a narrow range of typical
temperatures and pressures for TEG, and, to a lesser extent, EG, and DEG de-
hydration systems. Invoking the GLYCOL system automatically retrieves the
GLYCOL interaction parameters.
Recommended
Methods Comments
GLYCOL The program includes special interaction coefficients for
typical TEG, and, to a lesser extent, EG, and DEG dehy-
dration systems.
Sour Water There are two methods available for the prediction of vapor-liquid equilibrium.
Systems They are identified on the METHODS statement as SOUR and GPSWATER.
SOUR
This method is based on a combination of the API/EPA SWEQ (Sour Water
EQuilibrium) model for sour water components (H 2O, H2S, CO2 and NH3) and
SRKM for all other components. The recommended range of application is:
Temperature (F) 68 < T < 300 F
Pressure P < 1500 psia
NH3 + xCO2 + xNH3 < 0.30
xWT WT WT
Composition
WT
where x i is the weight fraction in the aqueous phase.
In general, this method is recommended over the GPSWATER when CPU time
is a consideration.
GPSWAT
This method is based on the GPSWAT program for calculating sour water equilibrium.
The GPSWAT method is used for generating K-values for sour water components
(H2O, H2S, CO2, NH3, CO, CS2, COS, MeSH and EtSH). All other components are
calculated using SRKM. The recommended range of application is:
Temperature (F) 68 < T < 600 F
Pressure P < 2000 psia
Composition NH3 < 0.40
xWT
Sour gas partial pressure PCO2 + PH2S < 1200 psia
The GPSWAT method is valid for a broader range of applications than the
SOUR method, but requires significantly more computation time.
Amine The AMINE package is used for generating K-values for aqueous amine sys-
Systems tems and sour gases including H2S, CO2, H2O, MEA, DEA, DGA, DIPA, and
MDEA. All other component K-values are calculated using SRKM. At least one
amine and water must be present when using the package.
Data for the equilibrium constants are provided for MEA, DEA, DGA, DIPA,
and MDEA. However, the DIPA data are not recommended for use in final de-
signs. For MDEA, the model is modified to include composition effects.
SIMSCI Component and Thermodynamic Data Input Manual NATURAL GAS SYSTEMS
Dimensionless residence time corrections to amine K-value calculations may
be specified by the user. These corrections are only appropriate for systems in-
volving MDEA or DGA. For all other amines, the entry is ignored if it appears.
The user can override the default value of 0.3 under the KVALUE keyword in
the THERMO DATA section in order to better fit the plant data. A RESI value
of 1.0 corresponds to an equilibrium model.
The data package may be used over the ranges of concentrations and acid
gas loadings typically encountered in gas processing. This includes the tem-
peratures and pressures for the contactor and regenerator. MEA processes
have been successfully applied in the 25-100 psig operating range. However,
DEA does not perform well under these conditions and is generally used at
higher pressures. Typically, contactor pressures for MEA contactors may
range from 100 to 500 psig, with DEA systems ranging from 100 to 1000 psig.
The amine regenerators are generally operated at temperatures less than 275
F, with a typical temperature being 255 F. Amine solution strengths for MEA
and DEA are generally within 15-25 wt% and 25-35 wt%, respectively.
The AMINE package accounts for heats of reactions by applying a correction
to IDEAL saturated liquid enthalpies. SRKM is also used for actual vapor den-
sities and IDEAL values are used for liquid densities.
2.2.3 PETROCHEMICAL APPLICATIONS
Light SRK, PR, or BWRS is recommended for most light-hydrocarbon, petrochemi-

Hydrocarbon cal applications.
Systems
When solubility of water in hydrocarbon and hydrocarbon in water becomes im-
portant, as it would at high pressure, SRKKD(VLLE) is recommended.
Use the COSTALD method for liquid density. This option is not the default and
must be requested specifically.
Recommended
Methods Comments
SRK / PR / BWRS Good for systems containing only similar hydrocarbon
types (e.g., all paraffins). Water may be decanted as a
pure aqueous phase.
SRKKD Use SRKKD for more accurate results with hydrocarbon-
water systems. SRKKD uses more CPU time than SRK.
Aromatic For systems containing all aromatic components, use the ideal method at low
Systems pressures as these systems are very close to ideal. For systems at pressures
above 2 atmospheres, use GS, SRK, or PR for a more accurate result.
The liquid density can be calculated using the ideal, the default API, or the
COSTALD methods. The COSTALD method has data for many aromatic com-
ponents, will give good results at higher temperatures, and is better than API if
any light components such as methane are present. For systems at high tem-
peratures with all aromatic components, the API method is as good and uses
PETROCHEMICAL APPLICATIONS SIMSCI Component and Thermodynamic Data Input Manual

less CPU time. The ideal method is best at lower temperatures and should not
be used if the temperature is significantly higher than the boiling point of any
one component.
Recommended
Methods Comments
IDEAL Recommended for systems at low pressures below 2 atm.
GS/SRK/PR Recommended for systems at pressures above 2 atm.
IDEAL/API/ Recommended for liquid density.
COSTALD
Aromatic/ Traditionally, these systems are difficult to model accurately, but new equation-
Non-aromatic of-state mixing rules and alpha formulations can give excellent results when
Systems appropriate interaction parameters and alpha parameters are available. The
SIMSCI databank includes a large number of interaction parameters, but the
user should verify the availability of all critical parameters to ensure getting
good results. It is not necessary to use the VLLE option unless polar compo-
nents, such as water, are present.
For aromatic / non-aromatic extraction systems (e.g., DMF extraction of butadi-
ene), use a liquid activity method such as NRTL. Equations of state using the
advanced mixing rules can model this system as well but require more CPU
time to obtain the same results. As with all systems of this type, the results
are only as good as the supplied data. The SIMSCI databank has a large
amount of interaction data stored for the advanced mixing rules and the NRTL
and UNIQUAC liquid activity methods. However, the user must ensure that all
important interactions are covered in order to get good results. The liquid ac-
tivity methods have an advantage over equations of state, since they can use
the UNIFAC FILL option to estimate any missing binary interaction parameters.
Systems that include light gases can be modeled using the HENRY option in
conjunction with the liquid activity methods. This is acceptable when the light
gases are present in small quantities. However, if the gases are present in
large quantities, it is better to employ an equation of state using one of the ad-
vanced mixing rule methods. These calculate the solubilities of the gases
more rigorously.
Recommended
Methods Comments
SRKM / PRM / Use any of these methods for aromatic / non-aromatic
SRKH / PRH systems. Also use them for extraction systems at high
pressure, or when large quantities of supercritical gases
are present.
NRTL / UNIQUAC Use these liquid activity methods for extraction systems,
such as the extraction of butadiene using DMF. Use the
Henry option to model any supercritical gases present in
small quantities. Use the UNIFAC FILL option to esti-
mate missing binary pairs.
SIMSCI Component and Thermodynamic Data Input Manual PETROCHEMICAL APPLICATIONS

Non- These systems typically contain oxygen, halogen, or nitrogen derivatives of
hydrocarbon hydrocarbon components and tend to be highly non-ideal. For low pressure
Systems systems, use a liquid activity coefficient method. For single phase systems,
the WILSON, NRTL, and UNIQUAC methods are equally good. The Wilson
method is the simplest and requires the least amount of computer time. Sim-
pler methods, such as VANLAAR and MARGULES, are not as good, since
they often do not model the more non-ideal systems accurately.
For systems containing two liquid phases, the NRTL or UNIQUAC method
should be used. The SIMSCI databank contains a large number of binary inter-
action coefficients for both VLE and LLE systems. In order to get good results,
the user must ensure that all significant binaries are supplied in the input. The
UNIFAC FILL option can be used to fill in any missing binary data, but should
be used only if interaction data are available for most of the binary pairs. If the
user has no data, the SYSTEM= UNIFAC option can be used, since it has
group interaction data available for both VLE and LLE applications.
For high pressure systems, PRO/II offers several methods for modeling the
vapor phase fugacity. These methods should be used only if the system pres-
sure is significantly higher than the pressure at which the interaction coeffi-
cients were regressed. Interaction coefficients regressed from high pressure
data may already include any vapor phase non-ideality in the liquid phase inter-
action coefficients. The user should always determine whether or not any
user-supplied interaction parameters include vapor phase fugacity. All of the
parameters in the SIMSCI databank except for components such as carboxylic
acids were regressed without a vapor phase fugacity method. For systems
with carboxylic acids such as acetic acid, it would therefore be appropriate to
use PHI=HOCV.
Supercritical gases present in small quantities can be modeled using the
Henry option. If they are present in large quantities, or if the system is at high
pressures (usually greater than 10 atmospheres), an equation of state using
one of the advanced mixing rules should be selected. These are the SRKH,
PRH, SRKM, PRM, SRKS, SRKP and PRP methods. The SRKM, SRKS or
PRM methods are recommended for the non-hydrocarbon systems discussed
here.
PETROCHEMICAL APPLICATIONS SIMSCI Component and Thermodynamic Data Input Manual

Recommended
Methods Comments
WILSON Use WILSON for slightly non-ideal systems. Use the
HENRY option to model small amounts of non-condensi-
ble gases. Use the UNIFAC FILL option to fill in missing
binary interaction data.
Do not use WILSON for VLLE systems.
NRTL / UNIQUAC Use either of these methods for all non-ideal systems.
Use the Henry option to model small amounts of non-con-
densible gases. Both methods model VLLE systems as
well as VLE systems. Use the UNIFAC FILL option to fill
in missing binary interaction data.
SRKM / PRM / Use for systems at higher pressure or when large quanti-
SRKS ties of non-condensible gases are present. Can be used
for VLE and VLLE systems.
SRKH / PRH Can be used as comparable alternatives to SRKS, SRKM
and PRM.
SRKP / PRP SRKS / SRKH / PRH / SRKM / PRM normally yield better
results than SRKP and PRP in these applications.
Alcohol A special bank of interaction coefficients for the NRTL method has been cre-
Dehydration ated for alcohol dehydration systems. The coefficients are applicable over a
Systems much narrower range than the general NRTL bank coefficients. The user may
specify either BANK=ALCOHOL on the KVALUE statement or SYSTEM=AL-
COHOL on the METHOD statement. The SYSTEM=ALCOHOL option calcu-
lates the vapor enthalpy and density using the SRKM method.
Recommended
Methods Comments
ALCOHOL Use for all alcohol dehydration systems.
NRTL / UNIQUAC Use when valid user-supplied interaction data are
available.
HF Systems A special equation of state, HEXAMER, has been created for systems contain-
ing molecules that hexamerize in the vapor phase. This method is recom-
mended for HF systems such as the HF alkylation process, and for the
manufacture of refrigerants and other halogenated compounds using HF.
SIMSCI Component and Thermodynamic Data Input Manual PETROCHEMICAL APPLICATIONS

2.2.4 CHEMICAL AND ENVIRONMENTAL APPLICATIONS
Non-Ionic Non-ionic systems typically contain oxygen, halogen, or nitrogen derivatives of

Systems hydrocarbon components and tend to be highly non-ideal. For low pressure
systems, use a liquid activity coefficient method. For single liquid phase sys-
tems, the WILSON, NRTL, and UNIQUAC methods are equally good. The Wil-
son method is the simplest and requires the least amount of computer time.
Simpler methods such as VANLAAR and MARGULES are less applicable,
since they often do not model the more non-ideal systems accurately.
The NRTL or UNIQUAC method should be used for systems containing two liq-
uid phases. The SIMSCI bank contains a large number of binary interaction
coefficients for both VLE and LLE systems. In order to get good results, the
user must ensure that all significant binaries are included in the input. The
UNIFAC FILL option can be used to estimate any missing binary data but
should be used only if interaction data are available for most of the binary
pairs. If the user has no data, the SYSTEM=UNIFAC option can be used,
since it has group interaction data available for both VLE and LLE systems.
The program offers several methods for modeling the vapor phase fugacity in high
pressure systems. These should be used only if the system pressure is signifi-
cantly higher than the pressure at which the interaction coefficients were re-
gressed. Interaction coefficients regressed from high pressure data may already
include any vapor phase non-ideality in the liquid phase interaction coefficients.
Supercritical gases present in small quantities may be modeled using the
Henry option. If they are present in large quantities or if the system is at high
pressures, an advanced equation of state such as SRKH, PRH, SRKM, PRM,
SRKS SRKP, and PRP should be selected.
Recommended
Methods Comments
WILSON Use WILSON for slightly non-ideal systems. Use the
Henry option to model small quantities of non-condensi-
ble gases.
Do not use WILSON for VLLE systems.
NRTL / UNIQUAC Use either of these methods for all non-ideal systems.
Use the Henry option to model small quantities of non-
condensible gases. Both methods model VLLE systems
as well as VLE systems. Use the UNIFAC FILL option to
estimate missing binary interaction data.
SRKM / PRM / Use at higher pressures or when large quantities of non-
SRKS condensible gases are present. All three of these meth-
ods can be used for VLE and VLLE systems.
SRKP / PRP These methods often yield less satisfactory results than
the SRKH, PRH, SRKM, SRKS, and PRM methods in
these applications.
CHEMICAL AND ENVIRONMENTAL APPLICATIONS SIMSCI Component and Thermodynamic Data Input Manual
Carboxylic Carboxylic acids form dimers in the vapor phase. To obtain accurate values
Acid Systems for vapor fugacity, enthalpy, and density, use the Hayden-O’Connell method to
calculate the vapor phase properties. Note that HOCV vapor phase fugacities
must be used in conjunction with a liquid activity method.
Recommended
Methods Comments
HOCV The Hayden-O’Connell method produces the best values
for vapor phase properties in these applications. Use the
PHI=HOCV, ENTHALPY(V)=HOCV, DENSITY(V)=HOCV
options on the METHOD statement.
Environmental These systems usually involve stripping dilute pollutants out of water. The normal
Applications liquid activity methods, such as NRTL, do not usually model these very dilute sys-
tems with sufficient accuracy. A better approach is to use Henry’s Law data for the
components in water. The Henry’s Law data can be obtained from data sources,
such as the U.S. Environmental Protection Agency, or are often available in the
SIMSCI databank. In order to model the systems accurately, the user should sup-
ply temperature-dependent values for the Henry data whenever possible. Non-tem-
perature dependent data often over-predict the required amount of stripping steam.
Solid Solid-liquid equilibria for most systems can be represented by the van’t Hoff (ideal)
Applications solubility method or by using user-supplied solubility data. In general, for those sys-
tems where the solute and solvent components are chemically similar and form a near
ideal solution, the van’t Hoff method is appropriate. For non-ideal systems, solubility
data should be supplied. For most organic crystallization systems, which are very near
ideal in behavior, the van’t Hoff SLE method provides good results. The VLE behavior
can usually be adequately represented by IDEAL or VANLAAR methods.
Examples 2.2-1: You are required to model a hydrocarbon-water mixture which contains
less than 10% of water. The SRK method is chosen.
TITLE PROB=HC-WATER
FCODE PIPE=BBM
DIMENSION ENGLISH
COMP DATA
LIBID 1,H2O/2,C2/3,NC4/4,NC5/5,NC6
THERMO DATA
METHOD SYSTEM=SRK
STRUCTURE DATA
SOURCE NAME=1, PRES=100, TEMP=100, &
COMPOSITION=40/100/100/100/100, NORMALIZE
END
SIMSCI Component and Thermodynamic Data Input Manual CHEMICAL AND ENVIRONMENTAL APPLICATIONS
2.2-2 REFINERY APPLICATION: A mixture of topped crude and dissolved
steam is to be modeled. The BK10 method gives satisfactory results for this
low pressure crude application.
TITLE PROB=VACUUM
FCODE PIPE=BBM
DIMENSION METRIC,PRES=MMHG
COMP DATA
LIBID 1,H2O/2,C2/3,C3
THERMO DATA
METHOD KVALUE=BK10,ENTH=LK,ENTR=SRK, &
DENS(V)=SRK,DENS(L)=API
STRUCTURE DATA
SOURCE NAME=1, TEMP=330,PRES=8000,RATE(LV)=99.37, &
ASSAY=LV
TBP STREAM=1,PRES(MMHG)=760, &
DATA=0,257/5,324/10,380/20,399/30,435/40,455/ &
50,505/60,541/70,596/75,634
SPGR AVERAGE=0.9833,STREAM=1
$
END
2.2-3 SOUR WATER APPLICATION: A sour water stream containing CO2, H2S,
NH3 and HCN is to be modeled. The amount of HCN in the feed is small, and its
distribution between the liquid and vapor phases is not important. Either the
SOUR or GPSWAT methods could be used. However, an examination of the feed
shows that the sum of the weight fractions of the sour gases exceeds 0.30. The
GPSWAT method is therefore preferred over the SOUR method.
TITLE PROB=SOUR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,N2/2,CH4/3,H2S/4,NH3/ &
5,CO2/6,HCN/7,H2O
THERMODYNAMIC DATA
METHODS SYSTEM=GPSWAT
STRUCTURE DATA
SOURCE NAME=1, TEMP=120,PRES=25, &
COMP(W)=1,2/2,3/3,8000/4,4000/ &
5,1200/6,0.238/7,25584.7
$
END
2.2-4 NATURAL GAS APPLICATION: You wish to study a natural gas stream
which contains less than 1 percent of N2. Therefore, the SRK equation of state
method is used along with the COSTALD liquid density method to model this
application.
TITLE PROB=LNG
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,N2/2,CH4/3,C2/4,C3/ &
5,NC4/6,NC5/7,NC6
THERMODYNAMIC DATA
METHODS SYSTEM=SRK,DENSITY(L)=COSTALD
STRUCTURE DATA
SOURCE NAME=1, TEMP=10,PRES=50, *
COMP(M)=1,0.6/2,95.7/3,1.94/4,0.95/ &
5,0.38/6,0.23/7,0.2
$
END
2.2-5 PETROCHEMICAL APPLICATION: A binary aromatic mixture of n-
methyl-formamide (NMF) and tert-butylformamide (TBUTFORM) is to be mod-
eled at a pressure of 3 atmospheres. The SRK K-value method provides good
results for aromatic systems above 2 atmospheres. The COSTALD liquid den-
sity method provides good results for aromatic systems at low temperatures.
TITLE PROB=AROM
FCODE PIPE=BBM
DIMENSION ENGLISH
COMP DATA
LIBID 1,NMF/2,TBUTFORM
THERMO DATA
METHOD SYSTEM=SRK,DENS(L)=COSTALD
STRUCTURE DATA
SOURCE NAME=1, TEMP=80,PRES(ATM)=3,RATE(W)=1000, *
COMP=1,25/2,75 $
END
2.2-6 CHEMICAL AND ENVIRONMENTAL APPLICATION: A water-hydrocar-
bon stream is to be flashed at 1 atmosphere. The presence of acetic and
acrylic acids in the stream necessitates the use of the Hayden-O’Connell va-
por fugacity method to account for the vapor phase dimer formation. The
NRTL method will be used to calculate VLE equilibria. The HENRY option is
selected to model the supercritical components.
TITLE PROB=ACIDS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMP DATA
LIBID 1,H2O/2,O2/3,N2/4,C3/5,IC4/6,NC4/ &
7,NC5/8,ACETIC/9,ACRYLIC
THERMO DATA
METHOD SYSTEM=NRTL,PHI=HOCV,ENTH(V)=HOCV, &
DENS(V)=HOCV,HENRY
KVALUE BANK=SIMSCI,POYNTING=YES,FILL=UNIFAC
HENRY BANK=SIMSCI
SOLUTE 2,3
STRUCTURE DATA
SOURCE NAME=1, TEMP=80,PRES(ATM)=1,RATE(W)=1000, *
COMP=1,0.80/2,2.0E-02/3,0.04/4,2E-02/5,5.0E-02/ &
6,0.05/7,1.0E-03/8,0.01/9,0.01
END
2.2-7 SOLID APPLICATION: Urea is to be precipitated from an aqueous solu-
tion. Some library properties for urea and water such as vapor pressure and
heat capacity are overridden with user-supplied values. The urea-water mix-
ture is non-ideal and so user solubility data are supplied.
TITLE PROB=SOLIDS
COMP DATA
LIBID 1,UREA/2,H2O
PHASE VLS=1
ATTR COMP=1,PSD(MIC)=147,208,295,417,589,833,1168
TTP(K) 1,4.0585E+02
PTP(PA) 1,9.31306E+01
FORMATION(V,J/KG,MOLE) 1,-2.458E+08,-1.582E+08
HFUS(J/KG,MOLE) 1,1.479E+07
VP(L,PA,K) CORR=20,LN,DATA=1, &
3.6805E+02,2.981E+02,2.8209E+01,-1.05E+04, &
1.0272E-01,0.0,0.0,0.0
LATENT(J,KG,K,MOLE) CORR=1, DATA=1, &
,,8.7864E+07,0.0, &
0.0,0.0,0.0,0.0
CP(S,J/KG,K,MOLE) CORR=1, DATA=1, &
4.0E+02,8.0E+01,1.725E+04,2.318E+02, &
7.9E-02,0.0,0.0,0.0
DENS(S,K,KG/M3,WT) CORR=1, DATA=1, &
300.0,20.0,1335.036
SVTB 1,-7.701601E-03
SLTB 1,1.889548E+02
SLTM 1,1.639447E+01
HVTB 1,-9.317743E-03
HLTB 1,8.7864E+04
HLTM 1,7.127574E+03
THERMO DATA
METHOD SYSTEM(VLE)=VANLAAR,KVALUE(SLE)=SOLDATA
KVALUE(VLE)
VANLAAR 1,2,0.8255,100.0
KVALUE(SLE)
SOLUTE 1
SOLDATA(K) 1,2,0.0,-1310.37,0.533619
...
2.3 Generalized Correlations
These general purpose data generators may be used for a variety of industrial
applications but are primarily applicable to systems of non-polar hydrocarbons.
The program also allows the user to input K-value data directly.
2.3.1 IDEAL AND LIBRARY
Typical
Usage
...
COMPONENT DATA
LIBID 1,IC4/2,NC4/3,NC5
THERMODYNAMIC DATA
METHOD SYSTEM=IDEAL, ENTROPY=LIBRARY
STREAM DATA
...
General The IDEAL method calculates K-values, vapor and liquid densities, and vapor
Information and liquid enthalpies. The LIBRARY method calculates liquid entropies. These
methods should be used with pure component streams and streams with very
similar components ---- for instance,
o-xylene/m-xylene/p-xylene/ethylbenzenestyrene.
SIMSCI Component and Thermodynamic Data Input Manual IDEAL AND LIBRARY
February 1997 Generalized Correlations 181
Table 2.3.1-1
Attributes of IDEAL and LIBRARY Methods
Properties predicted by IDEAL and LIBRARY methods

K-values
Liquid densities
Vapor densities
Liquid enthalpies
Vapor enthalpies
Liquid entropies
Required pure component properties1

K-values - Vapor pressure correlations
Liquid enthalpy - Liquid enthalpy correlations
Vapor enthalpy - Liquid enthalpy and heat of vaporization correlations
Liquid densities - Liquid density correlations
Vapor densities - Molecular weight
Liquid entropies - Pure component liquid entropies
Suggested application ranges

Pressure - Low pressures
Two liquid phase behavior

Free-water decant - Not supported
VLLE - Not supported
1
Automatically supplied for library and petroleum components. Must be supplied by the user for non-
library components.
Input The THERMODYNAMIC DATA statement and the METHOD statement are dis-
Description cussed in full in Chapter 2.1, Thermodynamic Data. The keywords relevant to
the IDEAL method are discussed here.
The METHOD Statement

METHOD SYSTEM=IDEAL, ENTROPY(L)=LIBRARY...
or
METHOD KVALUE=IDEAL,
ENTHALPY=IDEAL,
DENSITY=IDEAL, ENTROPY(L)=LIBRARY...
SYSTEM Selects a combination of compatible thermodynamic prop-
erty generators. When SYSTEM=IDEAL is chosen,
IDEAL K-values, densities, and enthalpies are assumed.
IDEAL AND LIBRARY SIMSCI Component and Thermodynamic Data Input Manual
182 Generalized Correlations February 1997
KVALUE Selects the method for K-value calculations. Only VLE
K-value calculations are available with the IDEAL
method. Pure component vapor pressures and Raoult’s
law:
Pi = χ i P sat
i
are used to calculate K-values.

ENTHALPY Selects the method for enthalpy calculations. IDEAL
(VL or V and/or L) methods may be selected for liquid and/or vapor phase
calculations.
DENSITY Selects the method for density calculations. IDEAL meth-
(VL or V and/or L) ods may be selected for liquid and/or vapor phase calcu-
lations.
ENTROPY (L) Selects the method for entropy calculations. LIBRARY
methods may be selected for liquid phase calculations
only.
Examples 2.3.1.1: Using the IDEAL methods, model a 50/50 mix of propane and normal
butane at 50 psia and 100 F. By choosing the IDEAL ‘‘system’’, Curl-Pitzer en-
thalpies are invoked.
TITLE PROB=IDEAL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=IDEAL
STRUCTURE DATA
COMP=50/50
END
2.3.1.2: For the same problem, explicity declare IDEAL K-values, enthalpies,
IDEAL vapor densitiy, and API liquid denstities.
...
THERMO
METHOD KVALUE=IDEAL, ENTHALPY=IDEAL, &
DENSITY(V)=IDEAL, DENSITY(L)=API
...
SIMSCI Component and Thermodynamic Data Input Manual IDEAL AND LIBRARY
2.3.1.3: For the same problem, use SRK for K-values and enthalpies, and
IDEAL densities.
...
THERMO
METHOD KVALUE=SRK, ENTHALPY=SRK, &
DENSITY=IDEAL
...
or
...
THERMO
METHOD SYSTEM=SRK, DENSITY=IDEAL
...
2.3.1.4: For the same problem, use SRK for everything except liquid enthal-
pies. Use the IDEAL method instead for liquid enthalpy calculations.
...
THERMO
METHOD SYSTEM=SRK, ENTHALPY(L)=IDEAL
...
2.3.2 GRAYSON-STREED
Typical
Usage
...
COMPONENT DATA
LIBID 1, IC4/2,NC4/3,NC5
THERMODYNAMIC DATA
METHOD SYSTEM=GS
STREAM DATA
...
General The Grayson-Streed method calculates K-values. It is generally useful for light
Information to mid-range refinery hydrocarbons. It is also useful for vacuum column and
coker simulations when API87 is used. Refer to the PRO/II Reference Manual
for additional limitations.
GRAYSON-STREED SIMSCI Component and Thermodynamic Data Input Manual

Table 2.3.2-1
Attributes of GS Methods
Properties predicted by GS methods

K-values

Molecular weight Liquid molar volume
Critical temperature Acentric factor
Critical pressure Solubility parameter

Pressure - < 3000 psia
Temperature - 0 - 800 F

Free-water decant - Supported

1
library components.

Description
METHOD SYSTEM=GS, ...
or
METHOD KVALUE=GS, ...

erty generators. When SYSTEM=GS is chosen, GS K-val-
ues, Curl-Pitzer (CP) enthalpies, CP entropies, API liquid
densities, and SRK vapor densities are assumed.
K-value calculations are available with the GS method.
Water Handling Options (optional - Section B20.6)

SOLUBILITY=SIMSCI or KEROSENE or EOS
The GS K-value generator supports the free-water decant option. Refer to
Section B20.6, Free-Water Decant Considerations, for a description of these
input options.
SIMSCI Component and Thermodynamic Data Input Manual GRAYSON-STREED

Method-Specific Pure Component Properties (optional -
Section B28)
TC(unit) i, value / ...

PC(unit) i, value / ...
MOLVOL(unit) i, value / ...
ACENTRIC i, value / ...
SOLUPARA i, value / ...
...
Properties may be supplied that are active only when a specific method is
used. For a further description of these input parameters, see Section B28,
Method-Specific Pure Component Data.
Examples 2.3.2.1: Using the GS methods, model a 50/50 mix of propane and normal bu-
tane at 50 psia and 100 F. By choosing the GS ‘‘system’’, Curl-Pitzer enthal-
pies are invoked.
TITLE PROB=GS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=GS
STRUCTURE DATA
COMP=50/50
END
2.3.2.2: For the same problem, use GS K-values, Lee-Kesler enthalpies and
densities.
...
THERMO METHOD KVALUE=GS, ENTHALPY=LK, DENSITY=LK
...
GRAYSON-STREED SIMSCI Component and Thermodynamic Data Input Manual

2.3.2.3: The same system as in 2.3.2.1 now contains 20% water at a higher
pressure. Use the GPSA Data Book, water solubility by the API Technical Data
Book, Fig. 9A1.4. Pure water properties are calculated using the Keenan and
Keyes steam tables.
TITLE PROB=GS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,C3/3,NC4
THERMO
METHOD SYSTEM=GS
WATER DECANT=ON, GPSA, SOLUBILITY=KEROSENE, &
PROPERTY=STEAM
STRUCTURE DATA
SOURCE NAME=1, TEMP=100,PRES=1000,COMP=20/40/40
END
2.3.3 CHAO-SEADER
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=CS
STREAM DATA
...
General The Chao-Seader method calculates K-values. It is generally useful for light to
Information mid-range refinery hydrocarbons. SimSci recommends that the Grayson-
Streed method (GS) be used in preference to CS. Refer to the PRO/II Refer-
ence Manual for additional limitations.
SIMSCI Component and Thermodynamic Data Input Manual CHAO-SEADER

Table 2.3.3-1
Attributes of CS Methods
Properties predicted by CS methods

K-values - Chao-Seader

Molecular weight Liquid molar volume
Critical pressure Solubility parameter

C2 & Higher H2 & C1
Pressure - <2000 psia <8000 psia
Temperature - 0 - 800 F -100 - 500 F


1
library components.

Description
METHOD SYSTEM=CS, ...
or
METHOD KVALUE=CS, ...
erty generators. When SYSTEM=CS is chosen, CS K-val-
ues, Curl-Pitzer (CP) enthalpies, CP entropies, API liquid
densities, and SRK vapor densities are assumed.
K-value calculations are available with the CS method.

The CS K-value generator supports the free-water decant option. Refer to
Section B20.6, Free-Water Decant Considerations, for a description of these
input options.
CHAO-SEADER SIMSCI Component and Thermodynamic Data Input Manual

Section B28)

...
Examples 2.3.3.1: Using the CS methods, model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing the CS ‘‘system’’, Curl-Pitzer enthal-
pies are invoked.
TITLE PROB=CS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=CS
STRUCTURE DATA
COMP=50/50
END
2.3.3.2: For the same problem, use CS K-values, Lee-Kesler enthalpies and
densities.
...
THERMO METHOD KVALUE=CS, ENTHALPY=LK, DENSITY=LK
...
SIMSCI Component and Thermodynamic Data Input Manual CHAO-SEADER

2.3.3.3: The system in 2.3.3.1 now contains 20% water at a higher pressure.
Use the GPSA Data Book charts, water solubility by the API Technical Data
Book, Fig. 9A1.4. Pure water properties are calculated using the Keenan and
Keyes steam tables.
TITLE PROB=CS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=CS
WATER DECANT=ON, GPSA, SOLUBILITY=KEROSINE, &
PROPERTY=STEAM
STRUCTURE DATA
END
2.3.4 MODIFICATIONS TO GRAYSON-STREED AND CHAO-SEADER
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=IGS
STREAM DATA
...
General The Erbar modification to the Chao-Seader and Grayson-Streed methods of-
Information fers improved liquid fugacity coefficients for N2, H2S and CO2. These methods
do not support rigorous three-phase calculations, but they do support free
water decant. The Improved Grayson-Streed method has better liquid fugacity
coefficients for N2, H2S, CO, CO2, H2O and O2. This method supports a rigor-
ous three phase calculation but can also be used with the free water decant op-
tion turned on.
These methods are generally useful for petroleum refinery applications. Refer
to the PRO/II Reference Manual for additional limitations.
MODIFICATIONS TO GRAYSON-STREED AND CHAO-SEADER SIMSCI Component and Thermodynamic Data Input Manual
Table 2.3.4-1
Attributes of Modified GS and CS Methods
Properties predicted by modified GS and CS methods

K-values (VLE) - Erbar modified Grayson-Streed
Erbar modified Chao-Seader
Improved Grayson-Streed
K-values (VLLE) - Improved Grayson-Streed
Molecular weight Acentric factor
Critical temperature Water solubility parameter (IGS only)
Critical pressure
Pressure - <3000 psia

Free-water decant - Supported by GSE, CSE and IGS
VLLE - Not supported by GSE and CSE, supported by IGS
1
library components.

Description
Improved Grayson-Streed
METHOD SYSTEM(VLE or VLLE)=IGS, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=IGS, ...
Erbar modifications to Grayson-Streed and Chao-Seader
METHOD SYSTEM=GSE or CSE, ...
or
METHOD KVALUE=GSE or CSE, ...

erty generators. When SYSTEM=IGS, GSE or CSE is
chosen, GS K-values, Curl-Pitzer (CP) enthalpies, CP en-
tropies, API liquid densities, and SRK vapor enthalpies
are default.
K-value calculations are available with the GSE and CSE
methods. The IGS method supports VLLE as well.
SIMSCI Component and Thermodynamic Data Input Manual MODIFICATIONS TO GRAYSON-STREED AND CHAO-SEADER
Not valid when VLLE active

The IGS, GSE, and CSE K-value generators support the free-water decant
option. Refer to Section B20.6, Free-Water Decant Considerations, for a de-
scription of these input options.

Section B28)

WDELT
...
used. For IGS, the water solubility parameter, WDELT, is applied asymetrically
to the water phase. For a further description of these input parameters, see
Section B28, Method-Specific Pure Component Data.
Examples 2.3.4.1: Using the IGS methods, model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing the IGS ‘‘system’’, Curl-Pitzer enthal-
pies are invoked.
TITLE PROB=IGS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=IGS
STRUCTURE DATA
COMP=50/50
END
MODIFICATIONS TO GRAYSON-STREED AND CHAO-SEADER SIMSCI Component and Thermodynamic Data Input Manual
2.3.4.2: For the same problem, use GSE K-values, Lee-Kesler enthalpies and
densities.
...
THERMO METHOD KVALUE=GSE, ENTHALPY=LK, DENSITY=LK
...
2.3.4.3: A system containing 20% water, 40% propane, and 40% butane is to
be processed. Using the Improved Grayson-Streed (IGS) method, compare
the results using rigorous VLLE calculations with those obtained using the
water decant option. Use all the defaults for the water decant option. Both key-
word input files are shown below.
TITLE PROB=IGS RIGOROUS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM(VLLE)=IGS, SET=RIGOROUS
STRUCTURE DATA
END
TITLE PROB=IGS DECANT

FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=IGS, SET=DECANTING
WATER DECANT=ON
STRUCTURE DATA
END
SIMSCI Component and Thermodynamic Data Input Manual MODIFICATIONS TO GRAYSON-STREED AND CHAO-SEADER
2.3.5 CURL-PITZER
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, ENTHALPY=CP
STREAM DATA
...
General The Curl-Pitzer method calculates enthalpies and entropies. It is generally

Information useful for refinery hydrocarbons Refer to the PRO/II Reference Manual for
additional limitations.
Table 2.3.5-1
Attributes of CP Methods
Properties predicted by CP methods

Enthalpies
Entropies

Critical temperature
Critical pressure
Acentric factor
1
library components.

Description
METHOD SYSTEM=GS or CS or IGS or GSE or CSE or BK10, ...
or
METHOD ..., ENTHALPY(VL)=CP,
or
ENTHALPY(V)= CP and/or ENTHALPY(L)=CP,
ENTROPY(VL)=CP, ...
or
ENTROPY(V)= CP and/or ENTROPY(L)=CP, ...
erty generators. Selecting GS, CS, IGS, GSE or CSE will
cause Curl-Pitzer enthalpies and entropies to be used.
Selecting BK10 will cause CP entropies to be used.
CURL-PITZER SIMSCI Component and Thermodynamic Data Input Manual

ENTHALPY Selects the method for enthalpy calculations. By default
(VL or V and/or L) both vapor and liquid (VL) enthalpies are calculated using
the same method. You may select different methods for
the vapor and liquid enthalpies by providing both an EN-
THALPY(V) and ENTHALPY(L) entry.
ENTROPY Selects the method for entropy calculations. By default
(VL or V and/or L) both vapor and liquid (VL) entropies are calculated using
the vapor and liquid entropies by providing both an EN-
TROPY(V) and ENTROPY(L) entry.

Section B28)

...
The Curl-Pitzer method requires Tc, Pc, acentric factors and ideal enthalpies.
Tc, Pc and acentric factors may be overridden here for a specific method set.
The ideal enthalpies may only be specified globally for all sets in the Compo-
nent Data Category. For a further description of these input parameters, see
Section B28, Method-Specific Pure Component Data.
Examples 2.3.5.1: Using the CS system, model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing the CS ‘‘system’’, Curl-Pitzer enthal-
pies and entropies are invoked.
TITLE PROB=CP
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=CS
STRUCTURE DATA
COMP=50/50
END
2.3.5.2: For the same problem, specify CP enthalpies and entropies explicitly.
...
THERMO
METHOD KVALUE=CS, ENTHALPY=CP, ENTROPY=CP, &
DENSITY=API
...
SIMSCI Component and Thermodynamic Data Input Manual CURL-PITZER

2.3.5.3: For the same problem, use Curl-Pitzer methods in the vapor phase
and IDEAL methods in the liquid phase for enthalpy and entropy calculations.
For liquid density, use API and for vapor density, use the IDEAL method.
TITLE PROB=CP
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD KVALUE=CS,ENTHALPY(V)=CP,ENTHALPY(L)=IDEAL, &
ENTROPY(L)=IDEAL,ENTROPY(V)=CP,DENSITY(L)=API, &
DENSITY(V)=IDEAL
STRUCTURE DATA
SOURCE NAME=1, TEMP=100,PRES=100,COMP=50/50
END
2.3.6 BRAUN K10
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=BK10
STREAM DATA
...
General The Braun K10 method calculates K-values. It is generally useful for heavy re-
Information finery hydrocarbons at low pressures. Refer to the PRO/II Reference Manual
for additional limitations.
BRAUN K10 SIMSCI Component and Thermodynamic Data Input Manual

Table 2.3.6-1
Attributes of BK10 Methods
Properties predicted by BK10 methods

K-values

Molecular weight Normal boiling point
Critical pressure

Pressure - 0 - 100 psia
Composition - C6 & Heavier


1
library components.

Description
METHOD SYSTEM=BK10, ...
or
METHOD KVALUE=BK10, ...
erty generators. When SYSTEM=BK10 is chosen, BK10
K-values, Johnson-Grayson (JG) enthalpies, Curl-Pitzer
(CP) entropies, IDEAL vapor densities, and API liquid
densities are assumed.
K-value calculations are available with the BK10 method.

The BK10 K-value generator supports the free-water decant option. Refer to
Section B20.6, Free-Water Decant Considerations, for a description of these in-
put options.
SIMSCI Component and Thermodynamic Data Input Manual BRAUN K10

Section B28)
NBP(unit) i, value / ...

...
Examples 2.3.6.1: Using the BK10 method, model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing the SYSTEM=BK10, Johnson-
Grayson enthalpies are invoked.
TITLE PROB=BK10
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=BK10
STRUCTURE DATA
COMP=50/50

END
2.3.6.2: For the same problem, use BK10 K-values, Lee-Kesler enthalpies
and densities.
...
THERMO METHOD KVALUE=BK10, ENTHALPY=LK, DENSITY=LK
...
BRAUN K10 SIMSCI Component and Thermodynamic Data Input Manual

2.3.6.3: The system in 2.3.6.1 now contains 20% water at a higher pressure.
Calculate water partial pressures using the GPSA Data Book, water solubilities
using the API Technical Data Book, and, because of the conditions, pure water
properties using the Keenan and Keyes steam tables.
TITLE PROB=BK10
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=BK10
WATER DECANT=ON, GPSA, SOLUBILITY=KEROSINE, &
PROPERTY=STEAM
STRUCTURE DATA
END
2.3.7 JOHNSON-GRAYSON
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, ENTHALPY=JG
STREAM DATA
...
General The Johnson-Grayson method calculates enthalpies. It is generally useful for

Information heavy refinery hydrocarbons. When using the Johnson-Grayson enthalpy
method, it is recommended that the Johnson-Grayson method be used for
both liquid and vapor phases. Refer to the PRO/II Reference Manual for addi-
tional limitations.
SIMSCI Component and Thermodynamic Data Input Manual JOHNSON-GRAYSON

Table 2.3.7-1
Attributes of JG Methods
Properties predicted by JG methods

Enthalpies

Critical pressure
Normal boiling point
1
library components.

Description
METHOD SYSTEM=BK10, ...
or
METHOD ..., ENTHALPY(VL)=JG, ...
or
ENTHALPY(V)= JG and/or ENTHALPY(L)=JG,

erty generators. When SYTEM=BK10 is chosen, Johnson-
Grayson vapor and liquid enthalpies are assumed.
THALPY(V) and ENTHALPY(L) entry, although this is not
recommended.

Section B28)

The Johnson-Grayson method requiresTc, Pc, and NBP. Tc, Pc, and NBP
may be overridden here for a specific method set. For a further description of
these input parameters, see Section B28, Method-Specific Pure Component
Data.
JOHNSON-GRAYSON SIMSCI Component and Thermodynamic Data Input Manual

Examples 2.3.7.1: Using the BK10 system, model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing the BK10 ‘‘system’’, Johnson-
Grayson enthalpies are invoked.
TITLE PROB=JG
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=BK10
STRUCTURE DATA
COMP=50/50

END
2.3.7.2: For the same problem, specify JG enthalpies explicitly.
...
THERMO METHOD KVALUE=BK10, ENTHALPY=JG, ENTROPY=CP, &
DENSITY=API
...
2.3.8 LEE-KESLER
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, ENTHALPY=LK
STREAM DATA
...
General The Lee-Kesler method calculates enthalpies, entropies and densities. It is

Information generally useful for refinery hydrocarbons. The liquid density method is not rec-
ommended for hydrocarbons heavier than C8. Refer to the PRO/II Reference
Manual for additional limitations.
SIMSCI Component and Thermodynamic Data Input Manual LEE-KESLER

Table 2.3.8-1
Attributes of LK Methods
Properties predicted by LK methods

Enthalpies
Entropies
Densities

Composition - C8 & lighter (for liquid density method)

Critical pressure
1
library components.

Description
METHOD ..., ENTHALPY(VL)=LK,
or
ENTHALPY(V)= LK and/or ENTHALPY(L)=LK,
ENTROPY(VL)=LK, ...
or
ENTROPY(V)= LK and/or ENTROPY(L)=LK, ...
DENSITY(VL)=LK, ...
or
DENSITY(V)= LK and/or DENSITY(L)=LK, ...

ENTROPY Selects the method for entropy calculations. By default
the vapor and liquid entropy by providing both an EN-
DENSITY Selects the method for density calculations. By default
(VL or V and/or L) both vapor and liquid (VL) densities are calculated using
the vapor and liquid densities by providing both a DEN-
SITY(V) and DENSITY(L) entry.
LEE-KESLER SIMSCI Component and Thermodynamic Data Input Manual

Section B28)

...
The Lee-Kesler method requiresTc, Pc, NBP and ideal gas enthalpies. Tc, Pc
and NBP may be overridden here for a specific method set. The ideal gas en-
thalpies may only be specified globally for all sets in the Component Data Cate-
gory. For a further description of these input parameters, see Section B28,
Examples 2.3.8.1: Using the SRK system and Lee-Kesler enthalpies, model a 50/50 mix
of propane and normal butane at 100 psia and 100 F. By choosing the SRK
‘‘system’’, SRK entropies, vapor densities, and API liquid densities are en-
voked.
TITLE PROB=LK
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=SRK, ENTHALPY=LK
STRUCTURE DATA
COMP=50/50

END
2.3.8.2: For the same problem, specify SRK K-values, LK enthalpies, entro-
pies and densities explicitly.
...
THERMO METHOD KVALUE=SRK, ENTHALPY=LK, ENTROPY=LK, DEN-
SITY=LK
...
SIMSCI Component and Thermodynamic Data Input Manual LEE-KESLER

2.3.9 API LIQUID DENSITY
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, DENSITY(L)=API
STREAM DATA
...
General The API method calculates liquid densities. It is generally useful for refinery
Information hydrocarbons. Refer to the PRO/II Reference Manual for additional limitations.
Table 2.3.9-1
Attributes of API Methods
Properties predicted by API methods

Liquid densities

Critical pressure
1
library components.

Description
METHOD SYSTEM=SRK or SRKKD or SRKH or SRKP or SRKM
or PR or PRH or PRPor PRM or BK10 or GS
or IGS or CS or UNIWAAL or GLYCOL
or
METHOD ..., DENSITY(L)=API, ...
erty generators. When one of the above systems is cho-
sen, API liquid densities are assumed.
DENSITY(L) Selects the method for liquid density calculations.
API LIQUID DENSITY SIMSCI Component and Thermodynamic Data Input Manual
Section B28)

...
The API method requiresTc, Pc, and NBP. Tc, Pc and NBP may be overrid-
den here for a specific method set. For a further description of these input pa-
rameters, see Section B28, Method-Specific Pure Component Data.
Examples 2.3.9.1: Using the SRK system,model a 50/50 mix of propane and normal bu-
tane at 100 psia and 100 F. By choosing SYSTEM= SRK, API liquid densities
are automatically envoked.
TITLE PROB=API
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=SRK
STRUCTURE DATA
COMP=50/50

END
2.3.9.2: For the same problem, specify SRK K-values, SRK enthalpies, SRK
entropies, SRK vapor densities, and API liquid densities explicitly.
...
THERMO METHOD KVALUE=SRK, ENTHALPY=SRK, ENTROPY=SRK, &
DENSITY(V)=LK, DENSITY(L)=API
...
SIMSCI Component and Thermodynamic Data Input Manual API LIQUID DENSITY
2.3.10 RACKETT LIQUID DENSITY
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, DENSITY(L)=RACKETT
STREAM DATA
...
General The RACKETT method calculates liquid densities. It is generally useful for
Information refinery hydrocarbons as well as non-hydrocarbons. Refer to the PRO/II Refer-
ence Manual for additional limitations.
Table 2.3.10-1
Attributes of RACKETT Methods
Properties predicted by RACKETT methods

Liquid densities

Critical temperature Rackett parameter
Critical pressure Critical compressibility factor
1
Automatically supplied for some library and petroleum components. Must be supplied by the user for
non-library components.

Description
METHOD ..., DENSITY(L)=RACKETT, ...

Section B28)
TC(unit) i, value /...

PC(unit) i, value /...
RACKETT i, value /...
ZC i, value /...
...
RACKETT LIQUID DENSITY SIMSCI Component and Thermodynamic Data Input Manual
The RACKETT method requires Tc, Pc, the Rackett parameter, and the critical
compressibility factor. Either RACKETT or Zc may be provided. If both are
given, the Rackett parameter is used. Tc, Pc, RACKETT and Zc may be over-
ridden here for a specific method set. For a further description of these input
parameters, see Section B28, Method-Specific Pure Component Data.
Examples 2.3.10.1: Using the SRK system and RACKETT liquid densities, model a 50/50
mix of propane and normal butane at 100 psia and 100 F. The DEN-
SITY(L)=RACKETT overrides the default API liquid densities.
TITLE PROB=RACKETT
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=SRK, DENSITY(L)=RACKETT
STRUCTURE DATA
COMP=50/50

END
2.3.10.2: For the same problem, specify SRK K-values, SRK enthalpies, entro-
pies, Lee-Kester vapor densities, and RACKETT liquid densities explicitly.
...
THERMO
DENSITY(V)=LK, DENSITY(L)=RACKETT
...
SIMSCI Component and Thermodynamic Data Input Manual RACKETT LIQUID DENSITY
2.3.11 COSTALD LIQUID DENSITY
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, DENSITY(L)=COSTALD
STREAM DATA
...
General The COSTALD method calculates liquid densities. It is generally useful for
Information aromatics and other light refinery hydrocarbons up to reduced temperatures of
0.95. Refer to the PRO/II Reference Manual for additional limitations.
Table 2.3.11-1
Attributes of COSTALD Methods
Properties predicted by COSTALD methods

Liquid densities

Critical temperature Critical volume
Acentric factor
1
Automatically supplied for some library and petroleum components. Must be supplied by the user for
non-library components.

Description
METHOD ..., DENSITY(L)=COSTALD, ...

Section B28)

VC(unit) i, value / ...
...
The COSTALD method requires Tc, the acentric factor, and critical volumes.
Tc and ω may be overridden here for a specific method set. The parameter Vc
is used by COSTALD as a ‘‘characteristic volume’’, not a critical volume, and is
retrieved (along with Tc and the acentric factor) from the COSTALD databank.
Pure component critical volumes will however be used when the characteristic
COSTALD LIQUID DENSITY SIMSCI Component and Thermodynamic Data Input Manual
volume is not supplied or is missing from the COSTALD databank. For petro-
leum and assay components however, a characteristic volume is back calcu-
lated in order to provide a correct specific gravity for the pseudocomponent.
For a further description of these input parameters, see Section B28, Method-
Specific Pure Component Data.
Examples 2.3.11.1: Using the SRK system, and COSTALD liquid densities, model a
50/50 mix of propane and normal butane at 100 psia and 100 F. The DEN-
SITY(L)=COSTALD overrides the default (API) liquid densities.
TITLE PROB=COSTALD
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMO
METHOD SYSTEM=SRK, DENSITY(L)=COSTALD
STRUCTURE DATA
COMP=50/50
END
2.3.11.2: For the same problem, specify SRK K-values, SRK enthalpies, entro-
pies, Lee-Kester vapor densities, and COSTALD liquid densities explicitly.
...
THERMO
DENSITY(V)=LK, DENSITY(L)=COSTALD
...
SIMSCI Component and Thermodynamic Data Input Manual COSTALD LIQUID DENSITY
2.3.12 USER-SUPPLIED K-VALUE DATA
Typical
Usage
...
COMPONENT DATA
LIBID 1, IC4/2, NC4/3, NC5
THERMODYNAMIC DATA
METHOD KVALUE=DATA
KVALUE(VLE)
KDATA TABU=50, 100, 150/1, 0.4, 0.6, 0.7/ &
2, 0.3, 0.4, 10.8/ 3, 0.5, 0.7, 0.9, PREF=50
...
or
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD KVALUE=SRK
KVALUE(VLE)
KDATA TABU=50, 100, 150/1, 0.4, 0.6, 0.7, PREF=50
...
General All K-value data supplied by the user may be chosen as the primary VLE or LLE
Information K-value method by designating DATA as the K-value method on the METHOD
statement. K-value data may also be used as a secondary K-value method, over-
riding some or all of the values generated by the principal K-value method. VLE or
LLE K-value data may be supplied. However, if a VLLE method is selected, only
LLE K-value data may be supplied. KDATA may be supplied in either tabular
or correlation forms.
Table 2.3.12-1
Attributes of User-Supplied K-value Data
Properties predicted by K-value Data

K-values
Required pure component properties

None

VLLE - Supported
USER-SUPPLIED K-VALUE DATA SIMSCI Component and Thermodynamic Data Input Manual
Description
METHOD KVALUE(VLE)=DATA, ...
or
METHOD KVALUE(VLE)=DATA, KVALUE(LLE)=method, ...
or
METHOD KVALUE(LLE)=DATA, SYSTEM(VLLE)=method, ...
or
METHOD KVALUE(LLE)=DATA, KVALUE(VLE)=method, ...
K-value Data (required)

KVALUE(VLE or LLE)
KDATA CORR=icorr, LN or LOG or EXPFAC=ipos, PREF(punit)=value
DATA=i, tmax, tmin, c1, ...c8/ ...
or
KDATA TABU=t1, t2, .../ i, p1, p2, .../ ..., PREF(punit)=value
Note: If KVALUE(VLE)=DATA is used, all components of phase type VL or
VLS must have KDATA information. If KVALUE(LLE)=DATA is used, all com-
ponent of phase type VL, VLS, or LS must have KDATA information.
KDATA This statement allows entry of K-value data in either tabular
or correlation forms.
CORR Selects the correlation form of the supplied
K-value data. ‘‘icorr’’ is one of the 29 available
correlation forms shown in Table A17.4. See
Section A17, Component Properties, for further
details on data entry for equation based
correlations.
TABU Selects the tabular form of the supplied K-value
data. See Section A17, Component Properties,
for further details on data entry for tabular
based data. Tabular data will interpolated using:
a
ln (K) = +b
T
where a and b are constants, and T is Kelvins.
SIMSCI Component and Thermodynamic Data Input Manual USER-SUPPLIED K-VALUE DATA
PREF This keyword is required and provides the refer-
ence pressure at which K-value data are being
supplied. K-value data at any other pressure P
will be calculated using the following equations:
For VLE:
P
K(P) = K(PREF) ∗
PREF
For LLE:
K(P) = K(PREF)
Note: Supplied KDATA will apply to VLE by default. If VLLE methods are
used, only LLE KDATA may be supplied.
Example 2.3.12.1: Using tabular data, predict the bubble point temperature at 50 psia
for a equal molar mixture of propane, n-butane and n-pentane. The K-value
data to be entered are as follows:
Temperature 50 F 100 F 150 F

propane 2.2492 2.08300 1.9088
n-butane 0.58776 0.68216 0.76869
n-pentane 0.16308 0.23487 0.32252
TITLE PROB=KDATA BP
FCODE PIPE=BBM
DIMENSION ENGLISH
COMP
LIBID 1,C3/2,NC4/3,NC5
THERM
METH KVALUE=DATA,ENTHALPY=PR, DENS(V)=PR, DENS(L)=API
KVALUE
KDATA TABU=50,100,150/1,2.2492,2.0830,1.9088/ &
2,0.58776,0.68216,0.76869/3,0.16308,0.23487,0.32252, &
PREF=50
STRUCTURE DATA

END
2.3.12.2: Using the SRKM method for VLE K-values, supply VLE K-values for
H2O in a 50/40/10 mixture of propane, n-butane, and water at 100 F and 100
psia.
TITLE PROB=KDATA
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1, C3/2, NC4 /3, H2O
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
KVALUE
KDATA TABU=50, 100, 150/ 3, 6.0387, 10.822, 18.773,
PREF=100
STRUCTURE DATA
SOURCE NAME=1, TEMP=100, PRES=100, &
COMP=1, 50/2, 40/3, 10
END
SIMSCI Component and Thermodynamic Data Input Manual USER-SUPPLIED K-VALUE DATA
2.4 Equations of State
Historically, equations of state have been successfully applied to petroleum
and refining hydrocarbon systems and light gases. Recent advances have
extended their applicability to many non-ideal systems.

February 1997 Equations of State 215
2.4.1 SOAVE MODIFIED REDLICH-KWONG
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
STREAM DATA
...
General The Soave modified Redlich-Kwong equation of state predicts K-values, en-
Information thalpies, entropies, and vapor densities. It is most often used in gas and refin-
ing processes. Without significant modification, it is generally not useful for
highly non-ideal systems. Liquid densities and VLLE behavior can be pre-
dicted with the SRK equation of state, but are not recommended without using
an advanced form (see Section 2.4.3).
Table 2.4.1-1
Attributes of the SRK Equation of State
Properties predicted by SRK

K-values Vapor densities
Enthalpies Liquid densities (not recommended)
Entropies

Critical temperature Ideal vapor enthalpy
Critical pressure

Temperature - -460 - 1200 F

VLLE - Not recommended
1
library components.
SOAVE MODIFIED REDLICH-KWONG SIMSCI Component and Thermodynamic Data Input Manual
216 Equations of State February 1997
Description
METHOD SYSTEM=SRK, ...
or
METHOD KVALUE=SRK, ENTHALPY=SRK,
ENTROPY=SRK, DENSITY(V)=SRK, DENSITY(L)=API,...
Note: DENSITY(L)=SRK is supported but not recommended.
KVALUE(VLLE)=SRK is supported but not recommended.
SYSTEM Selects a combination of consistent thermodynamic prop-
erty generators. When SYSTEM=SRK is chosen, SRK
K-values, SRK enthalpies, SRK entropies, API liquid den-
sities, and SRK vapor densities are assumed.
K-value calculations are recommended with the SRK
method.
ENTHALPY Selects the method for enthalpy calculation. By default,
(VL or V and/or L) both vapor and liquid enthalpies use this method.
ENTROPY Selects the method for entropy calculation. By default,
(VL or V and/or L) both vapor and liquid entropies use this method.
DENSITY (V) Selects the method for vapor density.
Note: If DENSITY=SRK without the ‘‘V’’ qualifier is used,

liquid density will also be calculated from the SRK equa-
tion of state. This method is not recommended for this
purpose.
K-value Data (optional)

KVALUE BANK=PROCESS or SIMSCI or NONE or bankid,
SRK(K or R) i, j, kija, kijb, kijc/ ...
SA01to SA11 i, c1, c2, c3/ ...

Note: The SRK and SAxx statements must follow the KVALUE statement.
BANK This option selects one or more banks from which to re-
trieve vapor and/or liquid phase binary interaction data.
PROCESS Selects the SimSci PROCESS databank.
SIMSCI Selects the SimSci standard databank
(default).
NONE This option disables all data retrieval from
databanks for interaction parameters.
SIMSCI Component and Thermodynamic Data Input Manual SOAVE MODIFIED REDLICH-KWONG
bankid This option selects the user-created dat-
abank named ‘‘bankid’’ that is created and
maintained by the LIBMGR program.
ALPHA This option allows access to the databank for alpha
formulations.
ACENTRIC Selects acentric factors in place of other
alpha values (default).
SIMSCI Selects the SimSci alpha form and values
supplied from the SIMSCI databank.
SRK This statement allows entry of the binary interaction pa-
rameters (kijs) for the SRK equation of state. Entries cor-
respond to the following temperature-dependent
correlation:
2
kij = kija + kijb/T + kijc/T
Temperature units may be K (default) or R.
SA01 to These entries permit various formulations of the pure
SA11 component Alpha correlations. See Section 2.4.5, Cubic
Equation of State Alpha Formulations, for further details.
Enthalpy, Entropy, and Density Data (optional)
ENTHALPY BANK=PROCESS or SIMSCI or NONE or bankid,

ENTROPY BANK=PROCESS or SIMSCI or NONE or bankid,

DENSITY BANK=PROCESS or SIMSCI or NONE or bankid,

SRK(K or R) i, j, kija, kijb, kijc/ ...

SA01to SA11 i, c1, c2, c3/ ...
SRK interaction parameters and alpha formulations may be selected for en-
thalpy, entropy, and density methods. Normally, these features are selected
for the K-value method and are automatically carried over for these other meth-
ods. If, however, the K-value method is not SRK, you can supply the interac-
tion parameters and/or alpha formulations independently.
See above under K-value Data for format and definition of these entries.

The SRK K-value generator supports the free-water decant option. Refer to
Section 2.1.6, Free-Water Decant Considerations, for a description of these
input options.

Section B28)

...
used. For a further description of these input parameters, see Chapter 2.9,
Examples 2.4.1.1: Using the SRK method with default interaction parameters and using
acentric factors for alpha formulation, model a 50/50 mix of propane and nor-
mal butane at 100 psia and 100 F.
TITLE PROB=IDEAL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
STRUCTURE DATA
COMP=50/50

END
2.4.1.2: For the same problem, explicitly specify SRK K-values, enthalpies,
entropies, and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
ENTROPY=SRK, DENSITY(V)=SRK, &
DENSITY(L)=API
...
SIMSCI Component and Thermodynamic Data Input Manual SOAVE MODIFIED REDLICH-KWONG
2.4.1.3: Use the SOUR thermo methods but apply SRK to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=SRK
...
2.4.1.4: Supply SRK kij binaries for components 1-2 and 2-3. Note that unless
binary 1-3 is available in the databank, the kij will have a value of 0.0. Note
that the SRK statement must follow the KVALUE statement even though there
are no additional entries on the KVALUE statement.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
KVALUE
SRK 1,2,0.01/2,3,0.025
...
2.4.1.5: For the previous example, also supply parameters for the Twu-Bluck-
Cunningham alpha formulation for components 1 and 3. See Section 2.4.5,
Cubic Equation of State Alpha Formulations.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
KVALUE SRK 1,2,0.01/1,3,0.025 SA06
1,0.75,0.93,1.6/3,0.61,0.81,2.1
...
2.4.1.6: For the previous example, use alpha parameters from the PROCESS
instead of the default SIMSCI databank for entropy calculations. Also, supply
parameters for the Twu alpha formulation for entropy calculations for compo-
nents 1 and 3.
TITLE PROB=SRK
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4/3,H2O/4,NH3/5,CO2
THERMO
METHOD SYSTEM=SRK
KVALUE
SRK 1,2,0.01/1,3,0.025
SA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
ENTROPY BANK=PROCESS, ALPHA=SIMSCI
SA05 1,0.7,0.85/3,0.6,0.71
STRUCTURE DATA
SOURCE NAME=1, TEMP=100,PRES=100,COMP=50/50/2/2/2
END
2.4.2 PENG-ROBINSON
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=PR
STREAM DATA
...
General The Peng-Robinson (PR) equation of state predicts K-values, enthalpies, entro-
Information pies, and vapor densities. It is most often used in gas and refining processes.
Without significant modification, it is generally not useful for highly non-ideal
systems. Liquid densities and VLLE behavior can be predicted with the PR
equation of state, but are not recommended without using an advanced form
(see Section 2.4.3).
Table 2.4.2-1
Attributes of the PR Equation of State
Properties predicted by PR
Entropies

Molecular weight Ideal vapor enthalpy
Critical pressure Acentric factor


VLLE - Not recommended

1
library components.
SIMSCI Component and Thermodynamic Data Input Manual PENG-ROBINSON

Description
METHOD SYSTEM=PR, ...
or
METHOD KVALUE=PR, ENTHALPY=PR, ENTROPY=PR,
DENSITY(V)=PR, DENSITY(L)=API,...
Note: DENSITY(L)=PR is supported but not recommended.
KVALUE(VLLE)=PR is supported but not recommended.
erty generators. When SYSTEM=PR is chosen, PR K-val-
ues, PR enthalpies, PR entropies, PR vapor densities,
and API liquid densities are assumed.
KVALUE Selects the method for K-value calculations. VLE and
VLLE are both supported, but only VLE K-value calcula-
tions are recommended with the PR method.
DENSITY (V) Selects the method for vapor density.
Note: If DENSITY=PR without the ‘‘V’’ qualifier is used,

liquid density will also be calculated from the PR equation
of state. This method is not recommended for this
purpose.
KVALUE BANK=PROCESS or SIMSCI or NONE or bankid,

PR(K or R) i, j, kija, kijb, kijc/ ...
PA01 to PA11 i, c1, c2, c3/ ...

Note: The PR and PAxx statements must follow the KVALUE statement.
BANK This option selects a databank from which to retrieve
vapor and/or liquid phase binary interaction data.
PROCESS Selects the SimSci PROCESS databank.
(default).
PENG-ROBINSON SIMSCI Component and Thermodynamic Data Input Manual

formulations.
alpha values (default).
supplied from the SIMSCI databank.
PR This statement allows entry of the binary interaction pa-
rameters (kijs) for the PR equation of state. Entries corre-
spond to the following temperature-dependent correlation:
kij = kija + kijb/T + kijc/T2
PA01 to These entries permit various formulations of the pure
PA11 component alpha correlations. See Section 2.4.5, Cubic

ENTHALPY BANK=PROCESS or SIMSCI or NONE or bankid,
ENTROPY BANK=PROCESS or SIMSCI or NONE or bankid,

DENSITY BANK=PROCESS or SIMSCI or NONE or bankid,

PR(K or R) i, j, kija, kijb, kijc/ ...
PA01 to PA11 i, c1, c2, c3/ ...

PR interaction parameters and alpha formulations may be selected for en-
thalpy, entropy, and density methods. Normally, these features are selected
ods. If, however, the K-value method is not PR, you can supply the interaction
parameters and/or alpha formulations independently.

The PR K-value generator supports the free-water decant option. Refer to
Section 2.1.6, Free-Water Decant Considerations, for a description of these
input options.

Section B28)

....
Examples 2.4.2.1: Using the PR method with default interaction parameters, model a
50/50 mix of propane and normal butane at 100 psia and 100 F.
TITLE PROB=PR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
METHOD SYSTEM=PR
STRUCTURE DATA
COMP=50/50
END
2.4.2.2: For the same problem, explicitly specify PR K-values, enthalpies, en-
tropies, and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD KVALUE=PR, ENTHALPY=PR, &
ENTROPY=PR, DENSITY(V)=PR, &
DENSITY(L)=API
...
PENG-ROBINSON SIMSCI Component and Thermodynamic Data Input Manual

2.4.2.3: Use the SOUR thermo methods but apply PR to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=PR
...
2.4.2.4: Supply PR kij binaries for components 1-2 and 2-3. Note that unless
binary 1-3 is available in the databank, the kij will have a value of 0.0. Note
that the PR statement must follow the KVALUE statement even though there
are no additional entries on the KVALUE statement.
...
THERMODYNAMIC DATA
METHOD SYSTEM=PR
KVALUE
PR 1,2,0.01/2,3,0.025
...
2.4.2.5: For the previous example, also supply parameters for the Twu-Bluck--
...
THERMODYNAMIC DATA
METHOD SYSTEM=PR
KVALUE
PR 1,2,0.01/2,3,0.025
PA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
...
2.4.2.6: For the previous example, use binary parameters from the PROCESS
databank instead of the default SIMSCI databank for entropy calculations.
Also, supply parameters for the Twu alpha formulation for entropy calculations
for components 1 and 3.
TITLE PROB=PR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
METHOD SYSTEM=PR
KVALUE
PR 1,2,0.01/1,3,0.025
PA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
ENTROPY BANK=PROCESS, ALPHA=SIMSCI
PA05 1,0.7,0.85/3,0.6,0.71
STRUCTURE DATA
COMP=50/50
END

2.4.3 MODIFIED SOAVE-REDLICH-KWONG AND PENG-ROBINSON
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
STREAM DATA
...
General The modified SRK and PR equations of state predict K-values, enthalpies, en-
Information tropies, and vapor densities. They are most often used in gas and refining proc-
esses and are generally useful for non-ideal systems. VLLE behavior can be
predicted with the modified SRK and PR equations of state. Liquid densities
can also be predicted but are not recommended.
Table 2.4.3-1
Attributes of the Modified SRK and PR Equations of State
Properties predicted by Modified SRK and PR Equations

Entropies

Molecular weight Ideal vapor enthalpy
Critical pressure Acentric factor (needed only if ACENTRIC alpha
formulation is selected)


VLLE - Supported
1
library components.
MODIFIED SOAVE-REDLICH-KWONG AND PENG-ROBINSON SIMSCI Component and Thermodynamic Data Input Manual
Description
Modified Panagiotopoulos-Reid modifications to Soave-Redlich-Kwong
METHOD SYSTEM(VLE or VLLE)=SRKM, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SRKM,
ENTHALPY=SRKM, ENTROPY=SRKM, DEN-
SITY(V)=SRKM,
DENSITY(L)=API, ...
Note: DENSITY(L)=SRKM is supported but not recommended.
Huron-Vidal modifications to Soave Redlich-Kwong
METHOD SYSTEM(VLE or VLLE)=SRKH, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SRKH,
ENTHALPY=SRKH,
ENTROPY=SRKH, DENSITY(V)=SRKH,
DENSITY(L)=API, ...
Note: DENSITY(L)=SRKH is supported but not recommended.
SimSci modifications to Soave-Redlich-Kwong
METHOD SYSTEM(VLE or VLLE)=SRKS, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SRKS,
ENTHALPY=SRKS,
ENTROPY=SRKS, DENSITY(V)=SRKS,
DENSITY(L)=API, ...
Note: DENSITY(L)=SRKS is supported but not recommended.
Panagiotopoulos-Reid modifications to Soave-Redlich-Kwong
METHOD SYSTEM(VLE or VLLE)=SRKP, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SRKP,
ENTHALPY=SRKP,
ENTROPY=SRKP, DENSITY(V)=SRKP,
DENSITY(L)=API, ...
Note: DENSITY(L)=SRKP is supported but not recommended.
Kabadi-Danner modifications to Soave-Redlich-Kwong
METHOD SYSTEM(VLE or VLLE)=SRKKD, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SRKKD,
ENTHALPY=SRKKD,
ENTROPY=SRKKD, DENSITY(V)=SRKKD,
DENSITY(L)=API, ...
SIMSCI Component and Thermodynamic Data Input Manual MODIFIED SOAVE-REDLICH-KWONG AND PENG-ROBINSON
Note: DENSITY(L)=SRKKD is supported but not recommended.
Modified Panagiotopoulos-Reid modifications to Peng-Robinson
METHOD SYSTEM(VLE or VLLE)=PRM, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=PRM,
ENTHALPY=PRM,
ENTROPY=PRM, DENSITY(V)=PRM,
DENSITY(L)=API, ...
Note: DENSITY(L)=PRM is supported but not recommended.
Huron-Vidal modifications to Peng-Robinson

METHOD SYSTEM(VLE or VLLE)=PRH, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=PRH,
ENTHALPY=PRH,
ENTROPY=PRH, DENSITY(V)=PRH,
DENSITY(L)=API, ...
Note: DENSITY(L)=PRH is supported but not recommended.
Panagiotopoulos-Reid modifications to Peng-Robinson

METHOD SYSTEM(VLE or VLLE)=PRP, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=PRP, EN-
THALPY=PRP,
ENTROPY=PRP, DENSITY(V)=PRP,
DENSITY(L)=API, ...
Note: DENSITY(L)=PRP is supported but not recommended.
erty generators. When SYSTEM=SRKM (or SRKS or
SRKH or SRKP or SRKKD or PRM or PRH or PRP) is
chosen, SRKM (or SRKS or SRKH or SRKP or SRKKD
or PRM or PRH or PRP) K-values, enthalpies, entropies,
vapor densities, and API liquid densities are assumed.
KVALUE Selects the method for K-value calculations. Both VLE
and LLE K-value calculations are available with the modi-
fied SRK and PR methods. The VLLE option automat-
ically selects both. SRKM (or PRM) selects the modified
Panagiotopoulos-Reid SRK (or PR) method, SRKS se-
lects the SimSci modified SRK method, SRH (or PRH)
selects the Huron-Vidal modified SRK (or PR) method,
SRP (or PRP) selects the Panagiotopoulos-Reid modified
SRK (or PR), and SRKKD selects the Kabadi-Danner
modified SRK.
KVALUE(VLE or LLE or VLLE) BANK=SIMSCI or NONE or bankid,
ALPHA=SIMSCI or ACENTRIC or bankid
SRKM or PRM(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji /...
or
SRKS(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji /...
or
SRKH or PRH(K or KCAL or KJ) i, j, aij, bij, cij, aji, bji, cji, αij, βij/ ...
or
SRKP or PRP(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic/...
or
SRKKD(K or R) i, j, kija, kijb, kijc/ ...
SA01to SA11 or PA01 to PA11 i, c1, c2, c3/ ...

Note: If used for calculating K-values, the SRKM or PRM or SRKH or PRH
or SRKP or PRP or SRKKD or SRKS and SAxx or PAxx statements must fol-
low the KVALUE statement.
BANK This option selects one or more databanks from which to
retrieve vapor and/or liquid phase binary interaction data.
(default).
NONE This option disables all data retrieval
from databanks for interaction parame-
ters.
The SRKM and SRKS databanks are the only databanks
that contain extensive binary interaction parameter data.
The databanks for the advanced PR equations of state are
especially limited in the binary interaction data they con-
tain. Providing binary interaction parameters regressed
from experimental data is highly recommended when using
advanced SRK and PR equations of state for non-ideal
components.
ALPHA This option allows access to the databank for alpha for-
mulations.
supplied from the SIMSCI databank
(default).
alpha values.
SRKM or This statement allows entry of the binary interaction pa-
PRM rameters (kijs) for the SRKM or PRM equation of
state. Entries correspond to the following temperature
dependent correlation:
2
Temperature units may be K (default) or R. The cij’s are
additional nonideal interactions.
SRKS This statement allows entry of the binary interaction pa-

rameters (kijs) for the SRKS equation of state. Entries
correspond to the following temperature dependent
correlation:
2
Temperature units may be K (default) or R. The cij’s are
additional nonideal interactions.
SRKH or This statement allows entry of the binary interaction pa-
PRH rameters (kijs) for the SRKH or PRH equation of state.
Entries correspond to the following temperature depend-
ent correlation:
2
kij = aij + bij/T + cij/T
Temperature units may be K (default) or KCAL or KJ. αij
and βij are two-parameter interactions.
SRKP or This statement allows entry of the binary interaction pa-
PRP rameters (kijs) for the SRKP or PRP equation of state.
Entries correspond to the following temperature depend-
ent correlation:
2
SRKKD This statement allows entry of the binary interaction pa-
rameters (kijs) for the SRKKD equation of state. Entries
correspond to the following correlation:
2
kij = kija + kijb/T + kijc / T
SA01 to SA11 These entries permit various formulations of the pure
or component alpha correlations. See Section 2.4.5, Cubic
PA01to PA11 Equation of State Alpha Formulations, for further details.
ENTHALPY BANK=SIMSCI or NONE or bankid,
ENTROPY BANK=SIMSCI or NONE or bankid,

DENSITY BANK=SIMSCI or NONE or bankid,

SRKM or PRM(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji/...
or
SRKS(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji/...
or
SRKH or PRH(K or KCAL or KJ) i, j, aij, bij, cij, aji, bji, cji, αij, βij/...
or
SRKP or PRP(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic/...
or
SRKKD(K or R) i, j, kija, kijb, kijc/ ...
SA01to SA11 or PA01 to PA11 i, c1, c2, c3/ ...

All these interaction parameters and alpha formulations may be selected for
enthalpy, entropy, and density methods. Normally, these features are selected
ods. If, however, the K-value method is not any of the modified SRK or PR
methods, you can supply the interaction parameters and/or alpha formulations
independently.

Section B28)

...
Examples 2.4.3.1: Using the SRKM method with default interaction parameters, model a
50/40/10 mix of propane, normal butane, and water at 100 psia and 100 F.
TITLE PROB=SRKM
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM (VLLE)=SRKM
STRUCTURE DATA
COMP=1,50/2,40/3,10

END
2.4.3.2: For the same problem, explicitly specify SRKKD K-values, enthalpies,
entropies, and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD KVALUE(VLLE)=SRKKD, ENTHALPY=SRKKD, EN-
TROPY=SRKKD, &
DENSITY(V)=SRKKD, &
DENSITY(L)=API
...
2.4.3.3: Use the SOUR thermo methods but apply PRM to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=PRM
...
2.4.3.4: Supply SRKM kij binaries for components 1-2 and 2-3. Note that un-
less binary 1-3 is available in the databank, the kij will have a value of 0.0.
Note that the SRKM statement must follow the KVALUE statement even
though there are no additional entries on the KVALUE statement.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
KVALUE
SRKM 1,2,0.01,-0.02/2,3,0.025,0.04
...
...
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
KVALUE
SRKM 1,2,0.01,-0.02/2,3,0.025,0.04
SA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
...
2.4.3.6: For the previous example, supply binary interaction parameters for
component pairs 1-2 and 1-3. Disable all entropy binary interaction data ex-
cept those input directly. Also, supply Twu alpha parameters for entropy calcu-
lations for components 1 and 3, and use the acentric databank to supply
values for component 2.
TITLE PROB=SRKM
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
KVALUE
SRKM 1,2,0.01,-0.02/2,3,0.025,0.04
SA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
ENTROPY BANK=NONE,ALPHA=ACENTRIC
SRKM 1,2,0.012,-0.02/2,3, 0.021,0.04
SA05 1,0.7,0.85/3,0.6,0.71
STRUCTURE DATA
COMP=1,50/2,40/3,10
END
2.4.3.7: For the previous example, compare the results obtained from using rig-
orous VLLE calculations with those obtained from using the water decant op-
tion. Take all the defaults for the water handling option. Both thermodynamic
systems will be tried in the same run by assigning different thermodynamic
sets.
TITLE PROB=SRKM
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=SRKM, &
SET=RIGOROUS
KVALUE
SRKM 1,2,0.01/2,3,0.025
SA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
SA05 1,0.7,0.85/3,0.6,0.71
METHOD SYSTEM=SRK, &
SET=DECANTING
KVALUE
SRK 1,2,0.01/2,3,0.025
SA06 1,0.75,0.93,1.6/3,0.61,0.81,2.1
SA05 1,0.7,0.85/3,0.6,0.71
WATER DECANT=ON
STRUCTURE DATA
COMP=1,50/2,40/3,10
END
2.4.4 UNIWAALS
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=UNIWAAL
STREAM DATA
...
General The UNIWAALS equation of state predicts K-values, enthalpies, entropies,

Information and vapor and liquid densities. It is most often useful for highly non-ideal sys-
tems if group contribution parameters are supplied either from the built-in dat-
abanks or by the user. VLLE behavior can also be predicted with the
UNIWAALS equation of state.
Table 2.4.4-1
Attributes of the UNIWAALS Equation of State
Properties predicted by UNIWAALS

Enthalpies Liquid densities
Entropies

Critical pressure Ideal vapor enthalpy

Low to mid temperatures

VLLE - Supported
1
library components.
SIMSCI Component and Thermodynamic Data Input Manual UNIWAALS

Description
METHOD SYSTEM(VLE or VLLE)=UNIWAAL, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=UNIWAAL,
ENTHALPY=UNIWAAL, ENTROPY=UNIWAAL,
DENSITY(V)=UNIWAAL, DENSITY(L)=API, ...
Note: DENSITY(L)=UNIWAAL is also supported, but is not recommended.
erty generators. When SYSTEM=UNIWAAL is chosen,
UNIWAAL K-values, enthalpies, entropies, and API liquid
densities are assumed.
and LLE K-value calculations are available with the UNI-
WAAL method. The VLLE option automatically selects
both.

KVALUE(VLE and/or LLE or VLLE) BANK=SIMSCI or NONE or bankid,
UFT1(K) m, k, amk, akm, bmk, bkm, cmk, ckm/ ...
UNIFAC(K or KCAL or KJ) m, k, Amk, Akm/...
VA01 to VA11 i, c1, c2, c3/ ...

Note: The UFT1, UNIFAC and VAxx statements must follow the KVALUE
statement.
trieve vapor and/or liquid phase binary group contribution
data.
(default).
from databanks for group parameters.
ALPHA This options allows access to the databank for alpha
formulations.
supplied from the SimSci databank
(default).
alpha values.
UNIWAALS SIMSCI Component and Thermodynamic Data Input Manual

UFT1 This statement allows entry of the temperature depend-
and/or ent Lyngby modification of the UNIFAC method (UFT1)
UNIFAC and non-temperature dependent UNIFAC group contribu-
tion data for groups m and k for the UNIWAAL equation
of state. UFT1 entries correspond to the following tem-
perature dependent correlation:
Amk = amk + bmk(T-T0) + cmk(Tln {T0/T} + T - T0)
For UNIFAC, units may be K (default) or KCAL or KJ.
VA01 to These entries permit various formulations of the pure
VA11 component alpha correlations. See Section 2.4.5, Cubic



UFT1(K) m, k, amk, akm, bmk, bkm, cmk, ckm/ ...
UNIFAC(K or KCAL or KJ) m, k, Amk, Akm/...
VA01 to VA11 i, c1, c2, c3/ ...

UNIWAAL UFT1 and UNIFAC binary group contribution data and alpha formu-
lations VA01-VA11 may be selected for enthalpy, entropy, and density meth-
ods. Normally, these features are selected for the K-value method and are
automatically carried over for these other methods. If, however, the K-value
method is not UNIWAAL, you can supply these parameters independently.
SIMSCI Component and Thermodynamic Data Input Manual UNIWAALS

Section B28)

....
used. If UFT1 and/or UNIFAC data are specified, van der Waals area and vol-
ume data (VANDERWAALS) may also be input. However, VANDERWAALS
data may only be specified globally for all thermodynamic sets in the Compo-
nent Data Category. For a further description of these input parameters see
Chapter 2.9, Method-Specific Pure Component Data.
Examples
2.4.4.1: Using the UNIWAAL method with default group contribution data,
model a 50/50 mix of propane and normal butane at 100 psia and 100 F.
TITLE PROB=UNIWAAL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
METHOD SYSTEM=UNIWAAL
STRUCTURE DATA
COMP=50/50

END
2.4.4.2: For the same problem, use explicitly specified UNIWAAL K-values,
enthalpies, entropies, and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD KVALUE=UNIWAAL, &
ENTHALPY=UNIWAAL, &
ENTROPY=UNIWAAL, DENSITY(V)=UNIWAAL, &
DENSITY(L)=API
...
UNIWAALS SIMSCI Component and Thermodynamic Data Input Manual

Cunningham alpha formulation for components 1 and 2, propane and butane.
See Section 2.4.5, Cubic Equation of State Alpha Formulations.
...
THERMODYNAMIC DATA
METHOD KVALUE=UNIWAAL, ENTHALPY=UNIWAAL, &
ENTROPY=UNIWAAL, DENSITY(V)=UNIWAAL, &
DENSITY(L)=API
KVALUE
VA06 1,0.34,0.85,2.54/2,0.19,0.87,2.96
...
2.4.4.4: Use the SOUR thermo methods but apply UNIWAAL to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=UNIWAAL
...
2.4.5 CUBIC EQUATION OF STATE ALPHA FORMULATIONS
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
KVALUE
SA06 2, 0.19, 0.87, 2.96
STREAM DATA
...
General The pure component alpha formulations are used for methods based on the
Information cubic equation of state. The alpha function controls pure component properties
(vapor pressure, enthalpies and entropy) as opposed to the interaction parame-
ter (kij), which controls the mixture properties.
Alpha formulations are available with all cubic equations of state. The SAxx
entries are associated with SRK and modified SRK equations of state. The
PAxx entries are associated with the PR and modified PR equations of state.
The VAxx entries are associated with the UNIWAAL equation of state. PRO/II
will use all data supplied on the SAxx, PAxx, or VAxx statements. The con-
stants to be supplied on the SAxx, PAxx, or VAxx statements can be re-
gressed from experimental data using REGRESS TM. Components not entered
here will default to the method selected on the ALPHA entry.
SIMSCI Component and Thermodynamic Data Input Manual CUBIC EQUATION OF STATE ALPHA FORMULATIONS
K-value Data
KVALUE ALPHA=SIMSCI or ACENTRIC or bankid, ...
...,
SA01 or PA01 or VA01 i, c1/ ...
or
SA02 or PA02 or VA02 i, c1, c2, c3/ ...
or
SA03 or PA03 or VA03 i, c1, c2/ ...
or
SA04 or PA04 or VA04 i, c1, c2/ ...
or
SA05 or PA05 or VA05 i, c1, c2/ ...
or
SA06 or PA06 or VA06 i, c1, c2, c3/ ...
or
SA07 or PA07 or VA07 i, c1/ ...
or
SA08 or PA08 or VA08 i, c1, c2, c3/ ...
or
SA09 or PA09 or VA09 i, c1, c2, c3/ ...
or
SA10 or PA10 or VA10 i, c1, c2/ ...
or
SA11 or PA11 or VA11 i, c1, c2/ ...
Note: The SAxx, PAxx and VAxx statements must follow the KVALUE
statement.
ALPHA This options allows access to the databank for alpha for-
mulations for components not given on SAxx, PAxx, or
VAxx statements.
(default).
alpha values.
SA01 to SA11 These entries permit various formulations of the pure
or component alpha correlations. Statements that have an
PA01 to PA11 ‘‘S’’ prefix may be used with any form of the Soave-
or Redlich- Kwong equation of state, those with ‘‘P’’ apply to
VA01 to VA11 the Peng-Robinson equation of state, while those state-
ments prefixed with ‘‘V’’ apply to the UNIWAAL equation
CUBIC EQUATION OF STATE ALPHA FORMULATIONS SIMSCI Component and Thermodynamic Data Input Manual
of state. For each component i, c1, c2 and c3 are dimen-
sionless coefficients that define the alpha correlation for
that component.
The equations for the eleven alpha formulations that are available are given in
Table 2.4.5-1.
Table 2.4.5-1
Alpha Formulations
SA01to SA11 or PA01 to PA11 or VA01 to VA11
xx = Equation Reference
01 2 Soave (1972)
α = 1 + C1(1 − T r )
0.5
02 2 Peng-Robinson (1980)
C
α = C1 + C2(1 − T r 3)
 
03 Soave (1979)
C2
α = 1 + ( 1 − Tr)C1 + 
 Tr 
04 C Boston-Mathias (1980)
α = exp C1 (1 − T r 2)
 
05 2(C2 − 1) 2C2 Twu (1988)
α=Tr exp C1 ( 1 − T r )
 
06 C3(C2 − 1) C2C3 Twu-Bluck-Cunningham
α=Tr exp C1 (1 − T r ) (1990) (Recommended by
  SimSci)
07 Alternative for form (04)
 2C1 (C1 + 1) ⁄ 2 
α = exp  ( 1 − Tr )
1 + C1
 
08 C C Alternative for form (06)
α = T r 3 exp C1(1 − T r 2)
 
09 2 Mathias-Copeman (1983)
α = 1 + C1(1 − T r ) + C2(1 − T r ) + C3(1 − T r ) 
0.5 0.5 2 0.5 3
10 2 Mathias (1983)
α = 1 + C1(1 − Tr ) + C2(1 − Tr) (0.7 − Tr)
0.5
11 0.5 2 Melhem-Saini-Goodwin
α = exp C1 (1 − Tr) + C2(1 − T r )  (1989)
 
SIMSCI Component and Thermodynamic Data Input Manual CUBIC EQUATION OF STATE ALPHA FORMULATIONS
ENTHALPY ALPHA=SIMSCI or ACENTRIC or bankid, ...
ENTROPY ALPHA=SIMSCI or ACENTRIC or bankid, ...
DENSITY ALPHA=SIMSCI or ACENTRIC or bankid, ...
SA01 to SA11 i, c1, c2, c3/ ...

or
PA01 to PA11 i, c1, c2, c3/ ...
or
VA01 to VA11 i, c1, c2, c3/ ...
Alpha formulations SA01-SA11 or PA01-PA11 or VA01-VA11 may be selected
for enthalpy, entropy, and density methods. Normally, these features are se-
lected for the K-value method and are automatically carried over for these
other methods. If, however, the K-value method is not the same as the en-
thalpy or entropy or density methods, you can supply these parameters inde-
pendently.
Vapor Phase Fugacity Data (optional)

Available only when liquid activity methods are used.
PHI ALPHA=SIMSCI or ACENTRIC or bankid, ...
SA01 to SA11 i, c1, c2, c3/ ...
PA01 to PA11 i, c1, c2, c3/ ...
VA01 to VA11 i, c1, c2, c3/ ...
Alpha formulations SA01-SA11 or PA01-PA11 or VA01-VA11 may be selected
for vapor phase fugacities when liquid activity methods are used. See above
under K-value Data for format and definition of these entries.
Example 2.4.5.1: Using the SRK method with default data, model a 50/50 mix of pro-
pane and normal butane at 100 psia and 100 F. Supply parameters for the
Twu-Bluck-Cunningham alpha formulation SA06 for components 1 and 2, pro-
pane and butane.
CUBIC EQUATION OF STATE ALPHA FORMULATIONS SIMSCI Component and Thermodynamic Data Input Manual
TITLE PROB=ALPHA
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
ENTROPY=SRK, DENSITY(V)=SRK, &
DENSITY(L)=API
KVALUE
SA06 1,0.34,0.85,2.54/2,0.19,0.87,2.96
STRUCTURE DATA
COMP=50/50

END
2.4.6 BENEDICT-WEBB-RUBIN-STARLING
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=BWRS
STREAM DATA
...
General The BWRS equation of state predicts K-values, enthalpies, entropies, and va-
Information por and liquid densities. It is most often useful for light to heavy refinery hydro-
carbons. Rigorous two liquid phase behavior is not supported with the BWRS
equation of state.
SIMSCI Component and Thermodynamic Data Input Manual BENEDICT-WEBB-RUBIN-STARLING

Table 2.4.6-1
Attributes of the BWRS Equation of State
Properties predicted by BWRS

Entropies

Critical volume Ideal vapor enthalpy

Components - C1 & heavier


1
library components.

Description
METHOD SYSTEM=BWRS, ...
or
METHOD KVALUE=BWRS, ENTHALPY=BWRS,
ENTROPY=BWRS,
DENSITY=BWRS, ...
erty generators. When SYSTEM=BWRS is chosen,
BWRS K-values, BWRS enthalpies, BWRS entropies,
and BWRS liquid and vapor densities are assumed.
K-value calculations are available with the BWRS method.
DENSITY Selects the method for density calculation. By default,
(VL or V and/or L) both liquid and vapor densities use this method.
BENEDICT-WEBB-RUBIN-STARLING SIMSCI Component and Thermodynamic Data Input Manual

KVALUE BANK=SIMSCI or NONE or bankid
BWRS i, j, kij/ ...
Note: The BWRS statements must follow the KVALUE statement.
(default).
ters.
BWRS This statement allows entry of interaction parameters for
component pairs that use the Benedict-Webb-Rubin-Star-
ling equation of state. Each entry includes the component
ID number for each of the two components in the pair, fol-
lowed by the interaction parameter value.
ENTHALPY BANK=SIMSCI or NONE or bankid
ENTROPY BANK=SIMSCI or NONE or bankid
DENSITY BANK=SIMSCI or NONE or bankid
BWRS i, j, kij ...

BWRS binary interaction data may be selected for enthalpy, entropy and den-
sity methods. Normally, these features are selected for the K-value method
and are automatically carried over for these other methods. If, however, the K-
value method is not BWRS, you can supply these parameters independently.

The BWRS K-value generator supports the free-water decant option. Refer to
Section 2.1.6, Free-Water Decant Considerations, for a description of these in-
put options.
SIMSCI Component and Thermodynamic Data Input Manual BENEDICT-WEBB-RUBIN-STARLING

Section B28)

...
used. However, ideal vapor enthalpy data may only be specified globally for
all thermodynamic sets in the Component Data Category. For a further descrip-
tion of these input parameters, see Chapter 2.9, Method-Specific Pure Compo-
nent Data.
Examples 2.4.6.1: Using the BWRS method with default binary interaction data, model a
50/50 mix of propane and normal butane at100 psia and 100 F.
TITLE PROB=BWRS
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,C3/2,NC4
THERMODYNAMIC DATA
METHOD SYSTEM=BWRS
STRUCTURE DATA
COMP=50/50

END
2.4.6.2: For the same problem, use explicitly specified BWRS K-values, en-
thalpies, entropies, and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD KVALUE=BWRS, &
ENTHALPY=BWRS, &
ENTROPY=BWRS, DENSITY(V)=BWRS, &
DENSITY(L)=API
...
2.4.6.3: Use the SOUR thermo methods but apply BWRS to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=BWRS
...
BENEDICT-WEBB-RUBIN-STARLING SIMSCI Component and Thermodynamic Data Input Manual

2.4.7 ASSOCIATING HEXAMER EQUATION OF STATE
Typical
Usage
...
COMPONENT DATA
LIBID 1,IBTE/2, IC4/3, HF
THERMODYNAMIC DATA
METHOD SYSTEM=HEXAMER
STREAM DATA
...
General The HEXAMER equation of state1 predicts K-values, enthalpies, entropies,

Information and vapor densities. It is most often useful for HF alkylation and refrigerant
synthesis. Rigorous two liquid phase behavior is supported with the HEX-
AMER equation of state.
Table 2.4.7-1
Attributes of the HEXAMER Equation of State
Properties predicted by HEXAMER

Entropies

Critical volume Ideal vapor enthalpy

Components - Only 1 hexamerizing component and no H2O

VLLE - Supported
1
library components.
1
Twu, C.H., J.E. Coon, and J. Cunningham, 1993, ‘‘An Equation of State for Hydrogen Fluoride’’, Fluid Phase Equili-
bria, 86, 47-62.
SIMSCI Component and Thermodynamic Data Input Manual ASSOCIATING HEXAMER EQUATION OF STATE
Description
METHOD SYSTEM(VLE or VLLE)=HEXAMER, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=HEXAMER,
ENTHALPY=HEXAMER,
ENTROPY=HEXAMER,
DENSITY(V)=HEXAMER, DENSITY(L)=API...
erty generators. When SYSTEM=HEXAMER is chosen,
HEXAMER K-values, HEXAMER enthalpies, HEXAMER
entropies, HEXAMER vapor densities and API liquid den-
sities are assumed.
KVALUE Selects the method for K-value calculations. VLE and
VLLE K-value calculations are available with the HEX-
AMER method.
DENSITY (V) Selects the method for vapor density calculation.
Note: If DENSITY=HEXAMER without the ‘‘V’’ qualifier is

used, liquid density will also be calculated from the HEX-
AMER equation of state. This method is not recom-
mended for this purpose.

KVALUE BANK=SIMSCI or NONE or bankid
HEXA(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji /...
Note: The HEXA statements must follow the KVALUE statement.
(default).
ters.
ASSOCIATING HEXAMER EQUATION OF STATE SIMSCI Component and Thermodynamic Data Input Manual
HEXA This statement allows entry of interaction parameters for
component pairs that use the Associating Hexamer equa-
tion of state. Each entry includes the component ID num-
ber for each of the two components in the pair, followed
by the interaction parameters.
HEXA(Kor R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji /...
HEXAMER binary interaction data may be selected for enthalpy, entropy and den-
sity methods. Normally, these features are selected for the K-value method and
are automatically carried over for these other methods. If, however, the K-value
method is not HEXAMER, you can supply these parameters independently.

Section B28)

...
used. However, ideal vapor enthalpy data may only be specified globally for
all thermodynamic sets in the Component Data Category. For a further descrip-
tion of these input parameters, see Chapter 2.9, Method-Specific Pure Compo-
nent Data.
SIMSCI Component and Thermodynamic Data Input Manual ASSOCIATING HEXAMER EQUATION OF STATE
Examples 2.4.7.1: The HEXAMER equation of state is used to model a hydrocarbon
stream containing HF.
TITLE PROJ=MANUAL, PROB=HEXAMER
FCODE PIPE=BBM
DIMENSION ENGLISH
COMP DATA
LIBID 1,C3/2,IC4/3,NC4/4,IC5/5,HF/6,NC7
THERMO DATA
METHOD SYSTEM=HEXAMER, SET=SET01, DEFAULT
METHOD SYSTEM(VLLE)=HEXAMER, &
L1KEY=1, L2KEY=5, SET=SET02
STRUCTURE DATA
SOURCE NAME=1, TEMP=140, PRES=169, RATE(LV)=65952,&
COMP=17.1/58.4/9.8/1.1/2.1/11.5
END
2.4.8 LEE-KESLER-PLÖCKER
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=LKP
STREAM DATA
...
LEE-KESLER-PLÖCKER SIMSCI Component and Thermodynamic Data Input Manual

General The LKP method is derived from a corresponding states approach combined
Information with the Benedict-Webb-Rubin-Starling (BWRS) equation of state (see Section
2.4.6). The LKP method predicts K-values, enthalpies, entropies, and vapor
and liquid densities. It is most often used for light hydrocarbons and for re-
former systems containing high quantities of hydrogen. VLLE behavior can
also be predicted with the LKP method.
Table 2.4.8-1
Attributes of the LKP Method
Properties predicted by LKP

Entropies
MW Vc
SpGr Acentric factor
Tc Ideal vapor enthalpy
Temperature - Below reduced temperatures of 0.96
Components - Light hydrocarbons

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=LKP, ...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=LKP, ENTHALPY=LKP,
ENTROPY=LKP, DENSITY=LKP,...
erty generators. When SYSTEM=LKP is chosen, LKP
K-values, LKP enthalpies, LKP entropies, and LKP liquid
and vapor densities are assumed.
and LLE K-value calculations are available with the LKP
method. The VLLE option automatically selects both.
ENTHALPY Selects the method for enthalpy calculation. By default
SIMSCI Component and Thermodynamic Data Input Manual LEE-KESLER-PLÖCKER

ENTROPY Selects the method for entropy calculation. By default
the vapor and liquid entropies by providing both an EN-
DENSITY Selects the method for density calculation. By default
(VL or V and/or L) both vapor and liquid (VL) densities are calculated using
the vapor and liquid densities by providing both an DEN-
SITY(V) and DENSITY(L) entry.

KVALUE (VLE or LLE or VLLE) BANK=SIMSCI or NONE or bankid
LKP i, j, kij/ ...
Note: The LKP statements must follow the KVALUE statement.
BANK This option selects one or more banks from which to
SIMSCI Selects the SimSci standard data bank (default).
NONE This option disables all data retrieval from data
banks for interaction parameters.
bankid This option selects the user-created databank
named ‘‘bankid’’ that is created and maintained
by the LIBMGR program.
LKP This statement allows entry of interaction parameters for
component pairs that use the Lee-Kesler-Plöcker
method. Each entry includes the component ID number
for each of the two components in the pair, followed by
the interaction parameter value.
Enthalpy, Entropy and Density Data (optional)

LKP i, j, kij ...
LKP binary interaction data may be selected for enthalpy, entropy and density
methods. Normally, these features are selected for the K-value method and
are automatically carried over for these other methods. If, however, the K-
value method is not LKP, you can supply these parameters independently.

Section B28)
TC(unit) i,value/ ...

VC(unit) i,value/ ...
ACENTRIC i,value/ ...
....
used. However, ideal vapor enthalpy data may only be specified globally for all
thermodynamic sets in the Component Data Category. For a further descrip-
tion of these input parameters see Chapter 2.9, Method-Specific Pure Compo-
nent Data.
Examples 2.4.8.1: Using the LKP method, model a 50/40/10 mix of propane, normal bu-
tane and water at 100 psia and 100 F.
TITLE PROB=LKP
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=LKP
STRUCTURE DATA
COMP=50/40/10

END
2.4.8.2: For the same problem, use explicitly specified LKP K-values, enthal-
pies, entropies and vapor densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD KVALUE(VLLE)=LKP, &
ENTHALPY=LKP, &
ENTROPY=LKP, DENSITY(V)=LKP, &
DENSITY(L)=API
...
2.4.8.3: Use the SOUR thermo methods but apply LKP to vapor density.
...
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR, DENSITY(V)=LKP
...
SIMSCI Component and Thermodynamic Data Input Manual LEE-KESLER-PLÖCKER


2.5 Liquid Activity Methods
These are primarily applicable to highly non-ideal systems, particularly non-
hydrocarbons. These methods are also useful for predicting VLLE behavior.

February 1997 Liquid Activity Methods 255
2.5.1 NRTL
Typical
Usage
...
COMPONENT DATA
LIBID 1, IPA/2, H2O/3, CH
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL
STREAM DATA
...
General The Non-Random Two Liquid (NRTL) liquid activity method is used to predict
Information VLE and/or LLE phase behavior. This method does not support free water
decant.
The NRTL method is generally useful for non-ideal applications, especially for
partially immiscible systems. Refer to the PRO/II Reference Manual for addi-
tional information.
Table 2.5.1-1
Attributes of NRTL Methods
Properties predicted by NRTL methods

K-values

Vapor pressure PHI=IDEAL and POYNTING=OFF
Vapor pressure When used with PHI=SRK or PR or SRKM or PRM or
Critical temperature SRH or PRH or SRP or PRP or SRKS or SRKKD or
Critical pressure BWRS or UNIWAAL or HOCV
Acentric factor
Vapor pressure When used with POYNTING=ON
Liquid molar volume

VLLE - Supported
1
library components.
NRTL SIMSCI Component and Thermodynamic Data Input Manual

256 Liquid Activity Methods February 1997
Description
METHOD SYSTEM(VLE or VLLE)=NRTL, PHI=IDEAL,
{HENRY},...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=NRTL, PHI=IDEAL,
{HENRY},..
erty generators. When SYSTEM=NRTL is chosen, NRTL
K-values, IDEAL enthalpies, IDEAL liquid densities and
IDEAL vapor densities are default.
and LLE K-value calculations are available with the NRTL
method. The VLLE option automatically selects both. See
Section B20.7, Vapor-Liquid-Liquid Equilibrium Considera-
tions, for more details on liquid-liquid equilibrium
calculations.
PHI Selects the option used to calculate pure component and
mixture vapor phase fugacity coefficients (φi). A vapor fuga-
city method should generally be selected for high pressure
applications. The options are the equations of state meth-
ods SRK, PR, SRKM, PRM, SRKH, PRH, SRKP, PRP,
SRKS, SRKKD, BWRS and UNIWAAL (see Section B23)
and HOCV (the Hayden-O’Connell method), TVIRIAL (the
Truncated Virial method) and the IDIMER method. See Sec-
tions 2.5.12, 2.5.13, and 2.5.14 Hayden-O’Connell Vapor
Fugacity, Truncated Virial Vapor Fugacity, and IDIMER Va-
por Fugacity, for details on these last three options. The de-
fault is PHI=IDEAL.
HENRY This option selects Henry’s Law data (either user-sup-
plied or from databanks) to model dissolved gases in a
liquid solution. See Section 2.5.11, Henry’s Law for Non-
condensible Components for further details.
Note: A heat of mixing option, HMIX, is available for the enthalpy method
selected. See Section 2.5.14, Redlich-Kister, Gamma Heat of Mixing, for fur-
ther information on the use of this option.
K-value Data (optional )
KVALUE(VLE or LLE or VLLE) POYNTING=OFF or ON,

MOLVOL=STANDARD or RACKETT or RCK2 or LIBRARY,
BANK=SIMSCI or ALCOHOL or NONE or bankid,
FILL=NONE or UNIFAC or UFT1 or FLORY or REGULAR,
AZEOTROPE = SIMSCI or NONE or bankid, WRITE=fileid
NRTL3(K or KCAL or KJ) i, j, bij, bji, αij/ ...

and/or
SIMSCI Component and Thermodynamic Data Input Manual NRTL

NRTL(K or KCAL or KJ) i, j, aij, bij, aji, bji, αij/ ...
and/or
NRTL6(K or KCAL or KJ) i, j, aij, bij, aji, bji, α′ij, β′ij/ ...
and/or
NRTL8(K or KCAL or KJ) i, j, aij, bij, cij, aji, bji, cji, α′ij, β′ij/ ...
and/or
AZEOTROPE(basis, punit, tunit) i, j, pres, temp, x i / ...
and/or
INFINITE(tunit) i, j, temp, γ ∞
i
,γ∞
j
/ ...
and/or
MUTUAL(basis, tunit) i, j, temp, x li, x llj / ...
and/or
IDEAL i, j/ ...
Note: The NRTL3, NRTL, NRTL6, NRTL8, AZEOTROPE, INFINITE, MU-
TUAL and/or IDEAL statements must follow the KVALUE statement.
POYNTING This option selects whether to apply the Poynting correc-
tion to fugacities of components in the liquid phase. The
default is OFF unless a PHI method is selected, in which
case the default is ON.
MOLVOL This selects the method used to calculate the liquid molar
volume necessary for computing the Poynting correction
factor. Options are:
STANDARD The default. Selects the standard method
for calculating the liquid molar volume at
standard conditions (25 °C, 1 atm).
RACKETT Selects the Rackett liquid density method.
RCK2 Selects the Rackett 2 liquid density
method.
LIBRARY Selects the LIBRARY liquid density
method.
(default).
ALCOHOL Selects the Alcohol databank. This data-
bank contains binary coefficients for sys-
tems with alcohols, water and other polar
components.

ters.
bankid This option selects a user-created data-
bank named ‘‘bankid’’ that is created and
maintained with the LIBMGR program.
FILL This selects the method used for estimating values for
binary interaction data missing from the input file and any
selected databank libraries. See Section 2.5.10, Filling In
Missing Parameters, for further details on these options.
AZEOTROPE This selects the azeotrope databank used for retrieving
azeotropic data for binary pairs. Current options are SIM-
SCI (default) or NONE or bankid.
WRITE This option writes the binary interaction parameters for
the liquid activity coefficient K-value method to a file. The
format of this file is suitable for inclusion into an input file.
fileid This name identifies the file containing the bi-
nary interaction data. It may be any valid file
name allowed on the particular operating sys-
tem being used, but must not include a suffix.
The program will automatically add a suffix
(e.g., .FIL on PCs).
NRTL3 and/or This statement allows entry of the binary interaction data
NRTL and/or parameters for the NRTL liquid activity coefficient
NRTL6 and/or method. The statements can be mixed in order to enter
NRTL8 the data in the most convenient form. The binary parame-
ters aij, bij, cij, aji, bji, cji, α′ij and β′ij are related to the liq-
uid activity coefficients γi by the following equations:
∑ τji Gji xj ∑ xk τkj Gkj

ln γi =
j
+ ∑
xj Gij τij − k 
∑ Gki xk ∑ Gkj xk  ∑ kj k 
G x
j
k k k
bij cij
τij = aij + + (when unit is K)
T T2
bij cij
τij = aij + + (when unit is KCAL or KJ)
RT R 2T 2
Gji = exp(−αji τji) , αji = α′ji + β′ji T
SIMSCI Component and Thermodynamic Data Input Manual NRTL

AZEOTROPE These statements are used to enter data for binary pairs.
and/or INFINITE This data will be regressed to the coefficients for the liq-
and/or MUTUAL uid activity method used to generate the K-values. Multi-
ple statements may be used to enter data with different
units or the data can be entered on a single statement.
and/or This statement sets the binary interaction parameters to
IDEAL zero.
Data input using the NRTL3, NRTL, NRTL6, NRTL8, AZEOTROPE, INFINITE,
MUTUAL and IDEAL statements is used in preference to any data retrieved
from the databanks or estimated using FILL options. See Section 2.5.10, Fill-
ing In Missing Parameters, for further details.

Section B28)
TC(unit) i,value / ...

PC(unit) i,value / ...
ACENTRIC i,value / ...
MOLVOL(unit) i,value / ...
...
Properties may be supplied that are active only when a specific method is used.
For a further description of these input parameters see Section B28, Method-Spe-
cific Pure Component Data. Note that only the vapor pressure has any direct
effect on the calculation of K-values. The vapor pressure may only be supplied
globally for all sets in the Component Data Category. Tc, Pc and the acentric fac-
tor will have an impact on the K-values if a cubic equation of state is chosen for va-
por phase fugacities. Molar volume will have an impact on the Poynting correction
factor.
Examples 2.5.1.1: Using the NRTL system, model a 50/40/10 mix of DIPE, IPA and water
at 100 psia and 100 F.
TITLE PROB=NRTL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,DIPE/2,IPA/3,H2O
THERMO
METHOD SYSTEM=NRTL
STRUCTURE DATA
COMP=50/40/10

END

2.5.1.2: For the same problem, use NRTL K-values, IDEAL enthalpies and liq-
uid densities and SRK vapor densities.
...
THERMO
METHOD KVALUE=NRTL, ENTHALPY=IDEAL, &
DENSITY(L)=IDEAL, DENSITY(V)=SRK
...
2.5.2 UNIQUAC
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=UNIQUAC
STREAM DATA
...
General The UNIQUAC liquid activity method is used to predict both VLE and VLLE
Information phase behavior. This method does not support free water decant.
The UNIQUAC method is generally useful for highly non-ideal applications, es-
pecially for partially immiscible systems. Refer to the PRO/II Reference Man-
ual for additional information.
SIMSCI Component and Thermodynamic Data Input Manual UNIQUAC

Table 2.5.2-1
Attributes of UNIQUAC Methods
Properties predicted by UNIQUAC methods

K-values
Van der Waals area and
volume
Critical pressure HOCV or BWRS or UNIWAAL
Acentric factor
volume
Liquid molar volume
volume
VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=UNIQUAC,
PHI=IDEAL, {HENRY},...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=UNIQUAC,
PHI=IDEAL, {HENRY}, ...
SYSTEM Selects a combination of consistent thermodynamic

property generators. When SYSTEM=UNIQUAC is cho-
sen, UNIQUAC K-values, IDEAL vapor enthalpies,
IDEAL liquid densities, IDEAL liquid enthalpies, and
IDEAL vapor densities are default.
KVALUE Selects the method for K-value calculations. Both VLE and
LLE K-value calculations are available with the UNIQUAC
tions, for more details on liquid-liquid equilibrium calculations.
UNIQUAC SIMSCI Component and Thermodynamic Data Input Manual

and HOCV (the Hayden-O’Connell method), TVIRIAL
(the Truncated Virial method) and the IDIMER method.
See Sections 2.5.12, 2.5.13, and 2.5.14 Hayden-O’Con-
nell Vapor Fugacity, Truncated Virial Vapor Fugacity, and
IDIMER Vapor Fugacity, for details on these last three op-
tions. The default is PHI=IDEAL.
condensible Components, for further details.
Note: A heat of mixing option, HMIX, is available for the enthalpy method se-
lected. See Section 2.5.14, Redlich-Kister, Gamma Heat of Mixing, for fur-

BANK=SIMSCI or NONE or bankid,
AZEOTROPE = SIMSCI or NONE or bankid, WRITE=fileid
UNIQUAC(K or KCAL or KJ) i, j, aij, aji/ ...

and/or
UNIQ4(K or KCAL or KJ) i, j, aij, aji, bij, bji/ ...
and/or
and/or
INFINITE(tunit) i, j, temp, γ ∞, γ ∞/ ...

i j
and/or
and/or
IDEAL i, j/ ...
Note: The UNIQUAC, UNIQ4, AZEOTROPE, INFINITE, MUTUAL and/or
IDEAL statements must follow the KVALUE statement.

RCK2 Selects the Rackett 2 liquid density method.
LIBRARY Selects the LIBRARY liquid density method.
(default).
ters.
bank name ‘‘bankid’’ that is created and
FILL This selects the method used for estimating values for bi-
nary interaction data missing from the input file and any
UNIQUAC This statement allows entry of the binary interaction data
and/or parameters for the UNIQUAC liquid activity coefficient
UNIQ4 method. The statements can be mixed in order to enter
the data in the most convenient form. The binary parame-
ters aij, bij, aji and bji are related to the liquid activity coeffi-
cients γi by the following equations:
ln γi = ln γC R
i + ln γi
__ M
 ϕi  Z  θi  ϕi
ln γi = ln  + qi ln  + li −
C
x 2 ϕ xi ∑ Xj lj
 i  i j=1
 
 M  M
θj τij 
ln γR
i = qi 1 − ln∑ θj τji − ∑ M 
  j=1  j=1 
   ∑ θk τkj 
k=1
Uij 
τij = exp − (when unit is K)
 T 
Uij 
τij = exp − (when unit is KCAL or KJ)
 RT 

Uij = aij + bijT
__
xi qi Z
θi = M
, lj = (rj − qj) − (rj − 1)
2
∑ xi qi
i=1
x i ri
ϕi = M
∑ x j rj
j=1,M
__
Awi Vwi
qi = , ri = , Z = 10
2.5 x 109 15.17
and/or INFINITE This data will be regressed to the coefficients for the liq-
and/or MUTUAL uid activity method used to generate the K-values. Multi-
ple statements may be used to enter data with different
units, or the data can be entered on a single statement.
IDEAL zero.
fileid This name identifies the file containing
the binary interaction data. It may be any
valid file name allowed on the particular
operating system being used, but must
not include a suffix. The program will
automatically add a suffix (e.g., .FIL on
PCs).
Data input using the UNIQUAC, UNQ4, AZEOTROPE, INFINITE, MUTUAL
and IDEAL statements is used in preference to any data retrieved from the
databanks or estimated using FILL options. See Section 2.5.10, Filling In Miss-
ing Parameters, for further details.

Section B28)

VANDERWAALS i,value / ...
...
Method-Specific Pure Component Data. Note that of these properties, only the
van der Waals area and volume (VANDERWAALS) has any direct effect on

the calculation of liquid activity coefficients, but may only be supplied in the
Component Data Category. The vapor pressure also has a direct effect on K-
values, but may only be supplied globally for all sets in the Component Data
Category. Tc, Pc and the acentric factor will have an impact if a cubic equation
of state is chosen for vapor phase fugacities. Molar volume will have an impact
on the Poynting correction factor.
Examples 2.5.2.1: Using the UNIQUAC system, model a 50/40/10 mix of DIPE, IPA and
water at 100 psia and 100 F.
TITLE PROB=UNIQUAC
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=UNIQUAC
STRUCTURE DATA
SOURCE NAME=1, TEMP=100,PRES=100, COMP=50/50

END
2.5.2.2: For the same problem, use UNIQUAC K-values, IDEAL enthalpies
and liquid densities and SRK vapor densities.
...
THERMO
METHOD KVALUE=UNIQUAC, ENTHALPY=IDEAL, &
...

2.5.3 UNIFAC
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=UNIFAC
STREAM DATA
...
General The UNIFAC liquid activity method is used to predict both VLE and VLLE
The UNIFAC group contribution method is generally useful for non-ideal appli-
cations at low pressures. It is generally restricted to components with 10 or
fewer different structural groups and systems containing low molecular weight
polymers. Refer to the PRO/II Reference Manual for additional information.
SIMSCI Component and Thermodynamic Data Input Manual UNIFAC

Table 2.5.3-1
Attributes of UNIFAC Methods
Properties predicted by UNIFAC methods

K-values
Structural groups
Structure van der
Waals area and
volume parameters
Critical pressure HOCV or BWRS or UNIWAAL
Structure groups
Structure van der
Waals area and
volume parameter
Liquid molar volume
Structure groups
Structure van der
Waals area and
volume parameter
Pressure - up to 10 atmospheres

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=UNIFAC, PHI=IDEAL,
{HENRY},...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=UNIFAC, PHI=IDEAL,
{HENRY}, ...
erty generators. When SYSTEM=UNIFAC is chosen,
UNIFAC K-values, IDEAL vapor enthalpies, IDEAL liquid
enthalpies, IDEAL liquid densities, and IDEAL vapor den-
sities are default.
LLE K-value calculations are available with the UNIFAC
UNIFAC SIMSCI Component and Thermodynamic Data Input Manual

calculations.
tions 2.5.12, 2.5.13, and 2.5,14 Hayden-O’Connell Vapor
fault is PHI=IDEAL.

AZEOTROPE=SIMSCI or NONE or bankid, WRITE=fileid
UNIFAC(K or KCAL or KJ) l, k, Alk, Akl/ ...

and/or
and/or
INFINITE(tunit) i, j, temp, γ ∞, γ ∞ / ...

i j
and/or
and/or
IDEAL i, j/ ...
Note: The UNIFAC, AZEOTROPE, INFINITE, MUTUAL and/or IDEAL state-
ments must follow the KVALUE statement.

(default).
PCs).
UNIFAC This statement allows entry of the group interaction data pa-
rameters for the UNIFAC liquid activity coefficient method. The
statements can be mixed in order to enter the data in the most
convenient form. The group parameters Alk and Akl are related
to the liquid activity coefficients γi by the following equations:
ln γi = ln γci + ln γR
i

where:
Φi Φi Z qi   Φi  Φi 
ln γci = ln +1− − ln  θ  + 1 − θ 
xi xi 2    i i 
x i ri xi qi
Φi = , θi =
NOC NOC
∑ x j rj ∑ xj qj
j=1 j=1
NK NK
ri = ∑ νik Rk , qi = ∑ νik Qk
k=1 k=1
Rk = volume parameter for group k

Qk = surface area parameter for group k
νki = number of type k groups in component i
xi = liquid mole fraction of component i
Z = coordination number (Z = 10)
NK = number of groups in molecule i
NK
i ) = ∑ νk ( ln Γk − ln Γk )
ln (γR i i
k=1
 NK  NK 
 θm Ψkm 
ln (Γk) = Qk 1 − ln ∑ θm Ψmk − ∑ NK 
 m=1  n−1 
   ∑ θn Ψnm 
n=1
Ψnm = exp−
Anm
(when unit is K)
T 
Ψnm = exp−
Anm
(when unit is KCAL or KJ)
RT 
Qm Xm
θnm =
NK
∑ Qn Xn
n=1
NOC
∑ νm xj
j
j=1
Xm = NK NOC
∑ ∑ νjn xj
n=1 j=1
Amn = group interaction parameter for the interaction

between groups m and n.

Data are already available databanks for many structural
groups, as shown in Table 2.5.3-2.
and/or This data will be regressed to the coefficients for the liq-
INFINITE uid activity method used to generate the K-values. Multi-
and/or ple statements may be used to enter data with different
MUTUAL units or the data can be entered on a single statement.
IDEAL zero.
Data input using the UNIFAC, AZEOTROPE, INFINITE, MUTUAL and IDEAL
statements is used in preference to any data retrieved from the databanks.

Section B28)

VANDERWAALS i,value / ...
...
For a further description of these input parameters, see Section B28, Method-Spe-
cific Pure Component Data. Note that of these properties, only the van der Waals
area and volume (VANDERWAALS) have any direct effect on the calculation of
liquid activity coefficients, but may only be supplied in the Component Data Cate-
gory. The vapor pressure also has a direct effect on K-values, but may only be
supplied globally for all sets in the Component Data Category. Tc, Pc and the
acentric factor will have an impact if a cubic equation of state is chosen for vapor
phase fugacities. Molar volume will have an impact on the Poynting correction
factor.

Table 2.5.3-2
UNIFAC Interaction Parameters Available
10
11 ----- B
20 ----- A B
21 ----- V V .
27 ----- . . . .
30 ----- B V A V .
40 ----- V . V V . V
43 ----- . . V V . V .
46 ----- V . V . . V . .
50 ----- . . t V . . . . V . No interactions
52 ----- . . t V . . . . . V V VLE interactions - ( 634)
55 ----- B B A V . . . . V V . L LLE interactions - ( 208)
56 ----- . . V V . V . . . . . . B Both VLE and LLE - ( 91)
59 ----- . . t . . . . . V V V . . t Both VLE and T - ( 48)
UNIFAC Interaction Groups (from Table 1.9.1)
60 ----- A V A V V t V . V V t . V V A VLE - LLE and T - ( 103)

70 ----- A B A V . A . V V . t V V V A t TEMP dependent - ( 1)
73 ----- V . V . . V . . V . . . . . V V
76 ----- V V V . . V . . V . V V . . V V V
81 ----- A . A V . A . . . V . V . . A V . V
84 ----- A . A V . V . . . . . . . t A A . V A
86 ----- A . A V . V . . . . . L . t A A V V A .
87 ----- B V B V . . . . . V V V . V V B V V V V V
88 ----- B . B . . V . . V . . . . . V V V V V V V .
90 ----- A B A V V A V V B t t A V t A A V V A A A B B
110 ----- A V A V . A V . B t t V . t A A V V A A A V V A
114 ----- . . V . . . . . V . . . . . . . . . . . . . V V V
120 ----- A B A V . A V V B t t A V t A A V V A t A B V A A .
122 ----- B B B V . B V V V V V B V V B B V V B V B B V B B . B
130 ----- A B A V . A V V V . V A V V A A V V A A A B B A A V A B
140 ----- . . A V . . . . V V V t . . V A V V V V A B V A A V A B A
141 ----- L . B . . . . . V . . . . . B V . V V V . B V B B V B B B V
143 ----- . L B . . . . . . . . B . . . . . . V . . V . B . . B B B . V
144 ----- V B A . . . . . . . t B . . V . V . . t A L V A V . A B t A . V
150 ----- . . V . . . . . V V . . . . V . V . V . . . . V . . V V V V . . .
151 ----- . . . . . . . . . . . . . . . . . . . . V . V V V . . . . . . . . V
153 ----- . V V . . . . . . . . . . . . . . . . . . . . V . . V V V . V . V . .
161 ----- t V t V . t . . V t t t V t t t V V t t t V V t t . t V t t V . t V V V
162 ----- A B A V V B V . B t t A V t A A . V A A A B L A A . A B A A B B A . . . t
168 ----- A B A V . . . . V t t A . t A A V V A A A B V A A . A B A A B B t . V V t A
170 ----- . V V V . . . . . . . . . . V V . V V . V . V V V . V V V V V . . . . . V V V
171 ----- B . B . . L . . L . . . . . V B . V . L B . L B V . B B B . . . L . . . . B B .
203 ----- . . V . . V . . V . . . . . . V . V . . . . V V V . V V . V . . . . . . V V V . .
247 ----- V . V . . . . . V . . . . . V V . V . V V . . B B . B B V . . . . V . . V V V . . .
250 ----- . V V . . . . . . . . . . . . . . . . . V V V V V . V V . . . . . V . . . V . . . . .
251 ----- . . V . . . . . . . . . . . . . . . . . . . . V V . V V . . . . . . . . V V . . . . . .
260 ----- V . V . . . . . . V V . . . V . . . . . . . . V . . V V V . . . . . . . . V . . . . . . .
270 ----- V . V . . . . . . V V . . . . . . . . . . . . V . . V V . . . . . . . . . . V . . . . . . V
281 ----- . . . . . . . . V . . . . . . . . . . . . . . V V . V . . . . . . . . . . . . . . . . . . . .
287 ----- . . V . . . . . . . V . . V V . . . . . . . . V V . V V . . . . V . . . V . V . . . . . . . . V
290 ----- . . V . . . . . . . . . . . . . . . . . . . . V . . V . . . V . . . . . V . . . . . . . . . . V .
300 ----- V . V . . . . . . . . . . . V V . V V V . V . V V . V V V V V V V . . . V . V . . . V . . . . . . .
320 ----- V . V . . V . . . . . . . . V V . V . V V . . V . . V V V . V V . . . . V . V V . . . . . . . . . . .
330 ----- . . . . . . . . . . . . . . . . . . . . . . . V . . . . . . . . . . . . . . . . . . . . . . . . . . . .
340 ----- . . . . . . . . . . . . . . . . . . . . . . . V . . . . . . . . . . . . . . . . . . . . . . . . . . . . V
350 ----- . . . . . . . . . . . . . . . . . . . . . . . V . . . . . . . . . . . . . . . . . . . . . . . . . . . . V V
360 ----- . . . . . . . . . . . . . . . . . . . . . . . V . . . . . . . . . . . . . . . . . . . . . . . . . . . . V V V
385 ----- L B B . . . . . V . . B . . V B . V . . . L . B . . B B B V B L . . . . V nB . . L . V V . . . . . . . . . . . .
388 ----- . . V . . . . . . . . . . . . V . V . V . V . V V . V V V V . . . . . . . V V . . . . . . . . . . . . . . . . . V
| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3
1 1 2 2 2 3 4 4 4 5 5 5 5 5 6 7 7 7 8 8 8 8 8 9 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 0 4 5 5 6 7 8 8 9 0 2 3 4 5 6 8
0 1 0 1 7 0 0 3 6 0 2 5 6 9 0 0 3 6 1 4 6 7 8 0 0 4 0 2 0 0 1 3 4 0 1 3 1 2 8 0 1 3 7 0 1 0 0 1 7 0 0 0 0 0 0 0 5
UNIFAC Interaction Groups (from Table 1.9.1)

Examples 2.5.3.1: Using the UNIFAC system, model 40/10 mix of DIPE, IPA and water
at 100 psia and 100 F.
TITLE PROB=UNIFAC
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=UNIFAC
STRUCTURE DATA
COMP=50/50

END
2.5.3.2: For the same problem, use UNIFAC K-values, IDEAL enthalpies and
liquid densities and SRK vapor densities.
...
THERMO METHOD KVALUE=UNIFAC, ENTHALPY=IDEAL, &
...
2.5.4 MODIFICATIONS TO UNIFAC
Typical
Usage
...
COMPONENT DATA
LIBID 1,IPA/2, H2O/3, CH
THERMODYNAMIC DATA
METHOD SYSTEM=UFT1
STREAM DATA
...
General The modified UNIFAC liquid activity methods are used to predict both VLE
Information and VLLE phase behavior. These methods do not support free water decant.
The modified UNIFAC group contribution methods are generally useful for non-
ideal applications at low pressures. The Lyngby modification UFT1, the Dort-
mund modification UFT2, and UFT3 modified methods can be used if
temperature dependent UNIFAC data is available. The UNFV free volume data
method is designed to model polymer solutions and should not be used for
non-polymer systems. Refer to the PRO/II Reference Manual for additional
information.
MODIFICATIONS TO UNIFAC SIMSCI Component and Thermodynamic Data Input Manual

Table 2.5.4-1
Attributes of Modified UNIFAC Methods
Properties predicted by Modified UNIFAC methods

K-values

volume (UFT1, UFT2, UFT3
only)
Vapor pressure When used with PHI=SRK or PR or SRKM or
Critical temperature PRM or SRH or PRH or SRP or PRP or SRKS or
Critical pressure SRKKD or HOCV or BWRS or UNIWAAL
Acentric factor
volume (UFT1, UFT2,
UFT3 only)
Liquid molar volume
volume (UFT1, UFT2, UFT3
only)

Pressure - up to 10 atmospheres

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=UFT1 or UFT2 or UFT3 or
UNFV, PHI=IDEAL, {HENRY},...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=UFT1 or UFT2 or
UFT3 or UNFV, PHI=IDEAL, {HENRY}, ...
SIMSCI Component and Thermodynamic Data Input Manual MODIFICATIONS TO UNIFAC

erty generators. The options available are:
UFT1 When SYSTEM=UFT1 is chosen, UFT1
K-values, IDEAL vapor enthalpies, IDEAL
liquid enthalpies, IDEAL liquid densities
and IDEAL vapor densities are default.
UNFV When SYSTEM=UNFV is chosen, UNFV
and LLE K-value calculations are available with the
UFT1, UFT2, UFT3 and UNFV methods. The VLLE op-
tion automatically selects both. See Section B20.7, Vapor-
Liquid-Liquid Equilibrium Considerations for more details
on liquid-liquid equilibrium calculations.
fault is PHI=IDEAL.
Note: A heat of mixing option, HMIX, is available for the enthalpy method
selected. See Section 2.5.14, Redlich-Kister, Gamma Heat of Mixing, for
further information on the use of this option.

K-value Data
UFT1 - Lyngby modified UNIFAC
UNIFT1(K) l, k, alk, akl, blk, bkl, clk, ckl/ ...
and/or
UFT2 - Dortmund modified UNIFAC
and/or
UFT3 - Modified UNIFAC
and/or
UNFV - Free volume modification
UNFV(K or KCAL or KJ) l, k, Alk, Akl/ ...
and/or
and/or
AZEOTROPE(basis, punit, tunit) i, j, pres, temp, x i/ ...
and/or
i
,γ∞
j
/ ...

and/or
and/or
IDEAL i, j / ...
Note: The AZEOTROPE, INFINITE, MUTUAL and/or IDEAL data state-
ments may be used with the UFT1, UFT2, UFT3 and UNFV methods. The
data statements must follow the KVALUE statement. UNIFAC data state-
ments may be used with any of the modified UNIFAC methods if non-tem-
perature dependent data are entered. The UNIFT1, UNIFT2, UNIFT3 and/or
UNFV data statements may not be mixed, i.e., they may not follow the
same KVALUE statement. UFT1, UFT2, and UFT3 are aliases for the
UNIFT1, UNIFT2, and UNIFT3 data keywords.
method.
(default).
ters.

PCs).
UNIFAC This statement allows entry of the group interaction data
parameters for the UNIFAC liquid activity coefficient
method. See Section 2.5.3, UNIFAC, for further details.
UFT1 This selects the Lyngby modification of the UNIFAC
method. The data entered are the temperature-depend-
ent group interaction parameters alk, blk and clk. The liq-
uid activity for each component is calculated from:
Similar to the UNIFAC method except

To
Amk = amk + bmk (T − To) + cmk ( T ln + T − To)
T
where:
To = 298.15 K
ωi ωi ri ⁄3 xi
2
ln γci = ln +1− , ωi =NOC

xi xi
∑ rj ⁄3 xj
2
j=1
UFT2 This statement allows entry of the temperature-depend-

ent group interaction data for the Dortmund modification
of the UNIFAC method. The liquid activity coefficients are
calculated from the following equations:
Similar to the UNIFAC method, except
Amk = amk + bmk T + CmkT 2

ωi ωi Z qi  ln Φi Φi 
ln γci = ln +1− − +1− 
xi xi 2  θi Θi 
ri ⁄4 xi
3
ωi =NOC
∑ rj ⁄
3
4
xj
j=1
UFT3 This selects temperature-dependent group interaction

data for a modification of the UNIFAC method. The liquid
activity coefficients are computed using the equations
following:

Similar to the UNIFAC method, except
Amk = amk + bmk T + cmkT 3

UNFV This option is for entering free volume data for polymer
systems. This model uses the same liquid activity coeffi-
cient combinatorial and residual terms as UNIFAC, in ad-
dition to a free volume effect term. The liquid activity
equations are given by:
ln γi = ln γci + ln γR FV
i + ln γi
 ~ 1⁄3
Vi − 1  ~
 V   1 
ln γFV
i
i = 3Ci ln  ~ 1  − Ci  ~ − 1 ⁄ 1 − ~ 1⁄3 
⁄3
 Vm − 1   Vm  Vi 
NK
Vi
∑
~ = 1
V i , r′i = νik Rk
15.17 b r′i Mi
k=1
~ = Vi wi + Vj wj
V m , b = 1.28
15.17b ( r′i wi + r′j wj)
where:
Vi = volume per gram of solvent i
Mi = molecular weight of solvent i
wi = weight fraction of component i
Ci = number of degrees of freedom per molecule of
solvent i (=3.3)
MUTUAL units, or the data can be entered on a single statement.
IDEAL zero.
Data input using the UNIFAC, UFT1, UFT2, UFT3, UNFV, AZEOTROPE, INFI-
NITE, MUTUAL and IDEAL statements is used in preference to any data re-
trieved from the databanks or estimated using FILL options. See Section
2.5.10, Filling In Missing Parameters, for further details.

Section B28)

PC(unit) i,value/ ...
VANDERWAALS i,value/ ...
MOLVOL(unit) i, value/ ...
...
used. VANDERWAALS may be supplied only if UNFV is used. For a further
description of these input parameters see Section B28, Method-Specific Pure
Component Data. Note that of these properties, only the van der Waals area
and volume (VANDERWAALS) has any direct effect on the calculation of liquid
activity coefficients, but may only be supplied in the Component Data Cate-
gory. The vapor pressure also has a direct effect on K-values, but may only be
supplied globally for all sets in the Component Data Category. Tc, Pc and the
acentric factor will have an impact if a cubic equation of state is chosen for va-
por phase fugacities. Molar volume will have an impact on the Poynting correc-
tion factor.
Examples 2.5.4.1: Using the UFT1 liquid activity method, model a 50/40/10 mix of DIPE,
IPA and water at 100 psia and 100 F.
TITLE PROB=UFT1
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=UFT1
STRUCTURE DATA
COMP=50/50

END
2.5.4.2: For the same problem, use UFT2 K-values, IDEAL enthalpies and liq-
uid densities and SRK vapor densities..
...
THERMO
METHOD KVALUE=UFT2, ENTHALPY=IDEAL, &
...

2.5.5 WILSON
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=WILSON
STREAM DATA
...
General The WILSON liquid activity method is used to predict VLE phase behavior.
Information This method does not support free water decant.
The WILSON liquid activity method is generally useful for slightly non-ideal ap-
plications. Refer to the PRO/II Reference Manual for additional information.
Table 2.5.5-1
Attributes of WILSON Methods
Properties predicted by WILSON methods

K-values

Liquid molar volume
Acentric factor
Liquid molar volume


1
library components.
WILSON SIMSCI Component and Thermodynamic Data Input Manual

Description
METHOD SYSTEM(VLE)=WILSON,
or
METHOD KVALUE(VLE)=WILSON,
erty generators. When SYSTEM=WILSON is chosen, WIL-
SON K-values, IDEAL vapor enthalpies, IDEAL vapor
densities, IDEAL liquid densities, and IDEAL liquid enthalpies
are default.
KVALUE Selects the method for K-value calculations. Only VLE K-
value calculations are available with the WILSON method.
fault is PHI=IDEAL.
K-value Data (optional )
KVALUE(VLE) POYNTING=OFF or ON,

WILSON(K or KCAL or KJ or NODIME) i, j, aij, aji/ ...
and/or
and/or
INFINITE(tunit) i, j, temp, γ ∞, γ ∞ / ...
i j
SIMSCI Component and Thermodynamic Data Input Manual WILSON

and/or
and/or
IDEAL i, j/ ...
Note: The WILSON, AZEOTROPE, INFINITE, MUTUAL and/or IDEAL state-
ments must follow the KVALUE statement.
PCs).
WILSON This statement allows entry of the binary interaction data
for the WILSON liquid activity coefficient method. The
statements can be mixed in order to enter the data in the
most convenient form. If the NODIME option is used, how-
ever, different unit statements cannot be mixed. The bi-
nary parameters aij and aij are related to the liquid activity
coefficients γi by the following equations:
N N
xk Aki
ln γi = 1 − ln ∑ xj Aij − ∑ N
j=1 k=1
∑ xj Akj
j=1
where:
WILSON SIMSCI Component and Thermodynamic Data Input Manual

V jL aij
Aij = exp  −  (when unit is K)
Vi L  T
V jL aij 
Aij = exp  − (when unit is KCAL or KJ)
V iL  RT 
Aij = aij (when unit is NODIME)

L
and V is the liquid molar volume of component i.
i
and/or These data will be regressed to the coefficients for the liq-
IDEAL zero.
Data input using the WILSON, AZEOTROPE, INFINITE, MUTUAL and IDEAL
statements is used in preference to any data retrieved from the databanks or
estimated using FILL options. See Section 2.5.10, Filling In Missing Parame-
ters, for further details.

Section B28)

MOLVOL(unit) i,value/ ...
...
For a further description of these input parameters see Section B28, Method-Spe-
cific Pure Component Data. Note that of these properties only the molar volume
(MOLVOL) has any direct effect on the calculation of liquid activity coefficients.
The vapor pressure also has a direct effect on K-values, but may only be supplied
globally for all sets in the Component Data Category. Tc, Pc and the acentric fac-
tor will have an impact if a cubic equation of state is chosen for vapor phase fugaci-
ties. Molar volume will also have an impact on the Poynting correction factor.
SIMSCI Component and Thermodynamic Data Input Manual WILSON

Examples 2.5.5.1: Using the WILSON system, model a 50/40/10 mix of DIPE, IPA and
TITLE PROB=WILSON
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=WILSON
STRUCTURE DATA
COMP=50/40/10

END
2.5.5.2: For the same problem, use WILSON K-values, IDEAL enthalpies and
liquid densities and SRK vapor densities..
...
THERMO
METHOD KVALUE=WILSON, ENTHALPY=IDEAL, &
...
2.5.6 VAN LAAR
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=VANLAAR
STREAM DATA
...
General The VANLAAR liquid activity method is used to predict VLE and VLLE phase
Information behavior. This method does not support free water decant.
The VANLAAR liquid activity method is generally useful for slightly non-ideal
applications. Refer to the PRO/II Reference Manual for additional information.
VAN LAAR SIMSCI Component and Thermodynamic Data Input Manual

Table 2.5.6-1
Attributes of VANLAAR Methods
Properties predicted by VANLAAR methods

K-values
Acentric factor
Liquid molar volume
VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=VANLAAR,
or
METHOD KVALUE(VLE and/or LLE or VLLE)=VANLAAR,
erty generators. When SYSTEM=VANLAAR is chosen,
VANLAAR K-values, IDEAL vapor enthalpies, IDEAL va-
por densities, IDEAL liquid densities, and IDEAL liquid
enthalpies are default.
LLE K-value calculations are available with the VANLAAR
calculations.
SIMSCI Component and Thermodynamic Data Input Manual VAN LAAR

Fugacity, Truncated Virial Vapor Fugacity, and IDIMER
Vapor Fugacity, for details on these last three options. The
default is PHI=IDEAL.

VANLAAR i, j, aij, aji/ ...
and/or
and/or
i
,γ∞
j
/ ...
and/or
MUTUAL(basis, tunit) i, j, temp, x l, x ll / ...
i j
and/or
IDEAL i, j/ ...
Note: The VANLAAR, AZEOTROPE, INFINITE, MUTUAL and/or IDEAL
statements must follow the KVALUE statement.

PCs).
VANLAAR This statement allows entry of the binary interaction data
for the VANLAAR liquid activity coefficient method. The
binary parameters aij and aij are related to the liquid activ-
ity coefficients γi by the following equations:
N N
N N
ln γi = ∑ ail Zl − ∑ aij Zi Zj −
1 ∑ ∑ ajk
aij
Zj Zk
2 j=1 k=1 aji
l=1 j=1
j,k≠i
where:
 ali 
xl  
ail
Zl = N  
 ail 
∑ xj   a
j=1  li 
IDEAL zero.
Data input using the VANLAAR, AZEOTROPE, INFINITE, MUTUAL and
IDEAL statements is used in preference to any data retrieved from the dat-
abanks or estimated using FILL options. See Section 2.5.10, Filling In Missing
Parameters, for further details.
SIMSCI Component and Thermodynamic Data Input Manual VAN LAAR

Section B28)

...
Method-Specific Pure Component Data. The vapor pressure also has a direct
effect on K-values, but may only be supplied globally for all sets in the Compo-
nent Data Category. Tc, Pc and the acentric factor will have an impact if a cu-
bic equation of state is chosen for vapor phase fugacities. Molar volume will
have an impact on the Poynting correction factor.
Examples 2.5.6.1: Using the VANLAAR system, model a 50/40/10 mix of DIPE, IPA and
TITLE PROB=VANLAAR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=VANLAAR
STRUCTURE DATA
COMP=50/40/10

END
2.5.6.2: For the same problem, use VANLAAR K-values, IDEAL enthalpies
...
THERMO
METHOD KVALUE=VANLAAR, ENTHALPY=IDEAL, &
...

2.5.7 MARGULES
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=MARGULES
STREAM DATA
...
General The MARGULES liquid activity method is used to predict VLE and VLLE phase
The MARGULES liquid activity method is generally useful for slightly non-ideal
Table 2.5.7-1
Attributes of MARGULES Methods
Properties predicted by MARGULES methods

K-values

Acentric factor
Liquid molar volume

VLLE - Supported
1
library components.
SIMSCI Component and Thermodynamic Data Input Manual MARGULES

Description
METHOD SYSTEM(VLE or VLLE)=MARGULES,
or
METHOD KVALUE(VLE and/or LLE or VLLE)=MARGULES,
erty generators. When SYSTEM=MARGULES is chosen,
MARGULES K-values, IDEAL vapor enthalpies, IDEAL
vapor densities, IDEAL liquid densities, and IDEAL liquid
LLE K-value calculations are available with the Margules
calculations.
mixture vapor phase fugacity coefficients (φi). A vapor
fugacity method should generally be selected for high
pressure applications. The options are the equations of
state methods SRK, PR, SRKM, PRM, SRKH, PRH,
SRKP, PRP, SRKKD, BWRS and UNIWAAL (see Section
B23) and HOCV (the Hayden-O’Connell method) and
TVIRIAL (the Truncated Virial method). See Sections
2.5.12 and 2.5.13, Hayden- O’Connell Vapor Fugacity
and Truncated Virial Vapor Fugacity, for details on these
last three options. The default is PHI=IDEAL.

MARGULES i, j, aij, aji, dij/ ...
and/or
MARGULES SIMSCI Component and Thermodynamic Data Input Manual

and/or
i
,γ∞
j
/ ...
and/or
i j
and/or
IDEAL i, j/ ...
Note: The MARGULES, AZEOTROPE, INFINITE, MUTUAL and/or IDEAL
statements must follow the KVALUE statement.
method.
PCs).
SIMSCI Component and Thermodynamic Data Input Manual MARGULES

MARGULES This statement allows entry of the binary interaction data
for the MARGULES liquid activity coefficient method. The
binary parameters aij, aij and dij are related to the liquid
activity coefficients γi by the following equations:
2
ln γi = ( 1 − xi ) [ Ai + 2( Bi − Ai − Di) xi + 3Di x2i ]
where:
N
Ai = ∑ xj aij
j=1
N
Bi = ∑ xj aji
j=1
N
Di = ∑ xj dij
j=1
dij = dji
MUTUAL units or the data can be entered on a single statement.
IDEAL zero.
Data input using the MARGULES, AZEOTROPE, INFINITE, MUTUAL and
IDEAL statements is used in preference to any data retrieved from the dat-
abanks or estimated using FILL options. See Section 2.5.10, Filling In Missing
Parameters, for further details.

Section B28)

...
Method-Specific Pure Component Data. The vapor pressure also has a direct
effect on K-values, but may only be supplied globally for all sets in the Compo-
nent Data Category. Tc, Pc and the acentric factor will have an impact if a cu-
bic equation of state is chosen for vapor phase fugacities. Molar volume will
have an impact on the Poynting correction factor.
MARGULES SIMSCI Component and Thermodynamic Data Input Manual

Examples 2.5.7.1: Using the MARGULES system, model a 50/40/10 mix of DIPE, IPA
and water at 100 psia and 100 F.
TITLE PROB=MARGULES
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=MARGULES
STRUCTURE DATA
COMP=50/40/10

END
2.5.7.2: For the same problem, use MARGULES K-values, IDEAL enthalpies
and liquid densities and SRK vapor densities..
...
THERMO
METHOD KVALUE=MARGULES, ENTHALPY=IDEAL, &
...
2.5.8 REGULAR SOLUTION
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=REGULAR
STREAM DATA
...
General The REGULAR liquid activity method is used to predict VLE and VLLE phase
The REGULAR liquid activity method is generally useful for slightly non-ideal
SIMSCI Component and Thermodynamic Data Input Manual REGULAR SOLUTION

Table 2.5.8-1
Attributes of REGULAR Methods
Properties predicted by REGULAR methods

K-values

Vapor pressure PHI=IDEAL and POYNTING=OFF or ON
Liquid molar volume
Solubility parameter
Acentric factor
Liquid molar volume

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=REGULAR,
or
METHOD KVALUE(VLE and/or LLE or VLLE)=REGULAR,
erty generators. When SYSTEM=REGULAR is chosen,
REGULAR K-values, IDEAL vapor enthalpies, IDEAL va-
por densities, IDEAL liquid densities, and IDEAL liquid
LLE K-value calculations are available with the Regular
calculations.
REGULAR SOLUTION SIMSCI Component and Thermodynamic Data Input Manual

Truncated Virial method) and the IDIMER method. See
Sections 2.5.12, 2.5.13, and 2.5,14 Hayden-O’Connell Va-
por Fugacity, Truncated Virial Vapor Fugacity, and IDIMER

MOLVOL=STANDARD or RACKETT or RCK2 or LIBRARY
method.
The Regular Solution Method is derived from the Scatchard-Hildebrand equa-
tion where the liquid activity coefficient γi of a solution is given by the following
equations:
SIMSCI Component and Thermodynamic Data Input Manual REGULAR SOLUTION

L
V i (δi − δm)2
lnγi =
RT
where:
L
Vi = Liquid molar volume of component i
δi = Solubility parameter of component i

and
N
∑ xi V i δi
L
i=1
δm = N
∑ xi V Li
i=1

Section B28)

SOLUPARA i,value/ ...
...
For a further description of these input parameters, see Section B28, Method-Spe-
cific Pure Component Data. Note that only two of these properties (MOLVOL and
SOLUPARA) have any direct effect on the calculation of liquid activity coefficients,
but may only be supplied in the Component Data Category. The vapor pressure
also has a direct effect on K-values, but may only be supplied globally for all sets
in the Component Data Category. Tc, Pc and the acentric factor will have an im-
pact if a cubic equation of state is chosen for vapor phase fugacities. Molar vol-
ume will also have an impact on the Poynting correction factor.
Examples 2.5.8.1: Using the REGULAR system, model a 50/40/10 mix of DIPE, IPA and
REGULAR SOLUTION SIMSCI Component and Thermodynamic Data Input Manual

TITLE PROB=REGULAR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=REGULAR
STRUCTURE DATA
COMP=50/40/10

END
2.5.8.2: For the same problem, use REGULAR K-values, IDEAL enthalpies
and liquid densities and SRK vapor densities..
...
THERMO
METHOD KVALUE=REGULAR, ENTHALPY=IDEAL, &
...
2.5.9 FLORY-HUGGINS
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=FLORY
STREAM DATA
...
General The FLORY-HUGGINS liquid activity method is used to predict VLE and VLLE
The FLORY-HUGGINS liquid activity method is generally useful for mixtures of
components that differ vastly in size, e.g., polymer solutions. Refer to the
PRO/II Reference Manual for additional information.
SIMSCI Component and Thermodynamic Data Input Manual FLORY-HUGGINS

Table 2.5.9-1
Attributes of FLORY Methods
Properties predicted by FLORY methods

K-values

Vapor pressure PHI=IDEAL and POYNTING=OFF or ON
Liquid molar volume
Acentric factor
Liquid molar volume

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=FLORY,
or
METHOD KVALUE(VLE and/or LLE or VLLE)=FLORY,
erty generators. When SYSTEM=FLORY is chosen,
FLORY K-values, IDEAL vapor enthalpies, IDEAL vapor
densities, IDEAL liquid densities, and IDEAL liquid enthal-
pies are default.
and LLE K-value calculations are available with the Mar-
gules method. The VLLE option automatically selects
both. See Section B20.7, Vapor-Liquid-Liquid Equilibrium
Considerations, for more details on liquid-liquid equilibrium
calculations.
FLORY-HUGGINS SIMSCI Component and Thermodynamic Data Input Manual

Truncated Virial method) and the IDIMER method. See
Sections 2.5.12, 2.5.13, and 2.5,14 Hayden-O’Connell Va-
por Fugacity, Truncated Virial Vapor Fugacity, and IDIMER

MOLVOL=STANDARD or RACKETT or RCK2 or LIBRARY, WRITE=fileid
FLORY i, j, cij / ...

method.
PCs).

FLORY This statement allows entry of the χ binary interaction pa-
rameters for the Flory-Huggins liquid activity coefficient
method. It should be noted that χij = χji. Therefore, the or-
der of the indices (i,j or j,i) is unimportant. The binary pa-
rameters χij are related to the liquid activity coefficients γi
by the following equation:
n n n 
ϕi ϕi 
ln γi = 1 + ln − + mi ∑ χij ϕj − ∑ ∑ χjk ϕj ϕk
xi xi  j≠i 
j k>j
 
where:
xi , ϕi and mi are the mole fraction, volume fraction and
number of segments of component i.
The volume fraction is defined by:
xi vi
ϕi = n
∑ xi vi
i
where:
vi = the liquid molar volume of component i.
The number of segments is calculated as:

vi
mi =
vmin
where:
vmin = the smallest molar volume in the system.
Missing χ parameters are estimated as:
vmin 2
χjk = (δj − δk)
RT
where:
δj and δk are solubility parameters of components j and k,
respectively.
FLORY-HUGGINS SIMSCI Component and Thermodynamic Data Input Manual

Section B28)

SOLUPARA i,value/ ...
...
Method-Specific Pure Component Data. Note that only two of these properties
(MOLVOL and SOLUPARA) have any direct effect on the calculation of liquid
activity coefficients. The vapor pressure also has a direct effect on K-values.
Tc, Pc and the acentric factor will have an impact if a cubic equation of state is
chosen for vapor phase fugacities. Molar volume will also have an impact on
the Poynting correction factor.
Examples 2.5.9.1: Using the FLORY-HUGGINS system, model a 50/40/10 mix of DIPE,
IPA and water at 100 psia and 100 F.
TITLE PROB=FLORY
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
THERMO
METHOD SYSTEM=FLORY
STRUCTURE DATA
COMP=50/40/10

END
2.5.9.2: For the same problem, use FLORY K-values, IDEAL enthalpies and
liquid densities and SRK vapor densities.
...
THERMO
METHOD KVALUE=FLORY, ENTHALPY=IDEAL, &
...

2.5.10 FILLING IN MISSING PARAMETERS
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL
KVALUE FILL=UNIFAC
STREAM DATA
...
General The program has an extensive facility to backfill missing binary interaction data
Information for liquid activity methods. If liquid activity coefficients are unavailable, they
may be estimated automatically if mutual solubility, infinite dilution or azeot-
ropic data are supplied. If none of these is available, the program seeks to find
azeotropic data in the SIMSCI databank. If these data are unavailable, the
FILL option can be used to estimate the required coefficients using group con-
tribution methods (UNIFAC or UFT1), regular solution theory, or Flory-Hug-
gins. If none of these methods are possible, the program then sets the binary
interaction parameters to zero. For solid-liquid equilibria, the FILL option may
be used to estimate solubility data missing from the databank, or not given by
the user. Missing values may be estimated using the ideal (van’t Hoff) solubil-
ity equation, or the solubilities may be set to 1.0 (completely soluble), or sol-
vents missing solubility data may be ignored in the solubility calculation.
Table 2.5.10-1
Attributes of the FILL Option
Properties predicted by FILL
Binary interaction parameters (liquid activity methods)

Binary solubilities (solid-liquid equilibria)
None FILL=NONE or VANTHOFF or ONE or FREE
Solubility parameters FILL=REGULAR or FLORY

and liquid molar volumes
UNIFAC structure and group FILL=UNIFAC or UFT1

area and volume data
1
Automatically supplied for library and petroleum components. Must be supplied by the user for non-li-
brary components.
FILLING IN MISSING PARAMETERS SIMSCI Component and Thermodynamic Data Input Manual
Description
METHOD SYSTEM=NRTL or UNIQUAC or WILSON or VANLAAR or
MARGULES
...
or
METHOD KVALUE=NRTL or UNIQUAC or WILSON or VANLAAR or
MARGULES or SOLDATA
...
SYSTEM A liquid activity method system must be chosen if the
FILL option is to be used.
KVALUE Selects the method for K-value calculations. Only liquid
activity methods and the user-supplied solubility method
SOLDATA can be used with the FILL option.
K-Value Data
KVALUE(VLE) FILL=NONE or UNIFAC or
UFT1 or REGULAR or FLORY,
AZEOTROPE=SIMSCI or NONE or bankid
or
KVALUE(LLE) FILL=NONE or UNIFAC, or UFTI or REGULAR
or FLORY,
AZEOTROPE=SIMSCI or NONE or bankid
or
KVALUE(SLE) FILL=VANTHOFF or ONE or FREE
FILL This statement is used to supply parameters missing for the
calculation of liquid activity coefficients. The FILL option re-
gresses the missing parameters from the option selected to fit
the previously specified K-value liquid activity method. The
FILL options are detailed in Table 2.5.10-1. It should be noted
that, of the VLE and LLE FILL options, only FILL=UNIFAC will
produce LLE parameters that are different from the VLE pa-
rameters. The VANTHOFF or ONE or FREE fill options may
only be used if the KVALUE(SLE)=SOLDATA statement has
been specified.
If the FILL=UNIFAC or UFT1 option is selected, and a

component has no defined UNIFAC structure or includes a
group that is missing its area and volume parameters, then a
warning message is issued. The FILL option then sets the inter-
action parameters to zero for any pair containing that compo-
nent. The UNIFAC component structure and UNIFAC group
area and volume data can be supplied in the COMPONENT
DATA section. See Section A18, UNIFAC Structural Groups
for more information on entering UNIFAC structural data.
SIMSCI Component and Thermodynamic Data Input Manual FILLING IN MISSING PARAMETERS
AZEOTROPE This statement is used to supply parameters missing for
the calculation of liquid activity coefficients. By default,
the AZEOTROPE option regresses the missing parame-
ters from the azeotropic databank.
Table 2.5.10-1
Data Estimation Options
FILL= KVALUE( ) Description

NONE No estimates for missing data.
UNIFAC VLE, LLE UNIFAC group contribution method
UFT1 VLE, LLE Modified UNIFAC method
REGULAR VLE, LLE Regular Solution Theory
FLORY VLE, LLE Flory-Huggins method
ONE SLE Missing binary solubilities set to 1.0 (i.e., all
unspecified solids are completely soluble.)
VANTHOFF SLE Missing binary solubilities calculated with the van’t
Hoff equation
FREE SLE Solvents missing binary solubility data are ignored in
the solubility calculation.
AZEOTROPE=
SIMSCI VLE, LLE Estimates for missing data made from azeotropic data.
NONE No estimates for missing data.
bankid Estimates for missing data made from user-created
databank.
Example 2.5.10.1: Using the VLLE NRTL liquid activity method, and the Henry’s Law op-
tion, the solubility of O2 in a methanol/ ethanol/ benzene/ water/ IPA system is
determined. NRTL binary interaction parameters are provided for the ethanol-
IPA and benzene-ethanol pairs. Data are provided for the azeotrope formed be-
tween ethanol and water. Mutual solubility data are provided between water
and benzene, while infinite dilution data are given for the methanol-water pair.
The pairs ethanol-methanol and methanol-IPA are defined as ideal pairs in the
liquid phase. Data for the O2-IPA pair are supplied via a HENDATA statement,
while data for the other pairs are retrieved from the SIMSCI databank. The
FILL=UNIFAC option is used to estimate missing binary parameters.
FILLING IN MISSING PARAMETERS SIMSCI Component and Thermodynamic Data Input Manual
TITLE PROB=FILL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,MEOH/2,H2O/3,ETOH/4,BENZENE/5,IPA/6,O2
THERMODYNAMIC DATA
METHOD SYSTEM(VLLE)=NRTL,HENRY
KVALUE(VLE) FILL=UNIFAC
INFI 1,2,70.0,1.79,2.16
MUTU(W) 2,4,20.0,5.823E-04,1.732E-03
AZEO(W,F) 2,3,1.013,172.7,4.61E-02
NRT3(KCAL) 3,5,48.9,49.3,3.96E-01
NRTL(K) 4,3,-2.75,1472.2,-4.5E-01,440.5,5.34E-01
KVALUE(LLE) FILL=UNIFAC
IDEAL 1,3/1,5
HENRY
SOLUTE 6
HENDATA 6,5,-36,2000,6.5
STRUCTURE DATA
COMP=10/50/20/10/7/3

END
2.5.11 HENRY’S LAW FOR NON-CONDENSIBLE COMPONENTS
Typical
Usage
...
COMPONENT DATA
LIBID 1, IPA/2, H2O/3, O2
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, HENRY
STREAM DATA
...
General The HENRY option is used to predict gas solubilities, especially for modeling
Information supercritical components using a liquid activity method. It is especially useful
for environmental applications such as modeling trace organics in aqueous
streams.
SIMSCI Component and Thermodynamic Data Input Manual HENRY’S LAW FOR NON-CONDENSIBLE COMPONENTS
Table 2.5.11-1
Attributes of the Henry’s Law Option
Properties predicted by HENRY
K-values
Vapor pressure
Components -- Supercritical gases, trace organics in water
VLLE - The HENRY option only calculates gas solubilities.

However, VLLE methods may also be used.
1
library components.

Description
METHOD SYSTEM=NRTL or UNIQUAC or UNIFAC or
UFT1 or UFT2 or UFT3 or UNFV or WILSON or VANLAAR
or
MARGULES or REGULAR or FLORY,
HENRY, ...
or
METHOD KVALUE=NRTL or UNIQUAC or UNIFAC or UFT1 or
UFT2 or UFT3 or UNFV or WILSON or VANLAAR or
HENRY, ...
Henry option is to be used.
activity methods can be used with the Henry option.
liquid solution. This option is only available when using a
liquid activity method for K-value calculations. Table
2.5.11-2 shows some of the binary gas-solvent pairs
available in PRO/II. Some additional Henry’s Law data for
hydrofluorocarbons (HFCs) and chlorofluorocarbons
(CFCs) are also available in the databanks.
HENRY’S LAW FOR NON-CONDENSIBLE COMPONENTS SIMSCI Component and Thermodynamic Data Input Manual
Table 2.5.11-2: Henry’s Law Package ---- Available Pairs
Gas Components
Hydrogen Chloride
Carbon Monoxide
Hydrogen Sulfide
Carbon Disulfide
Carbon Dioxide
Sulfur Dioxide
Nitrous Oxide
Methanethiol
Propylene
Isobutane
Acetylene
Hydrogen
Ammonia
Ethandiol
n-Butane
Methane
Ethylene
Nitrogen
Propane
Oxygen
Ethane
Helium
Argon
Liquid Components
Water X X X X X X X X X X X X X X X X X X X X X
Acetic Acid X X X X X
Formic Acid X X X X
m-cresol X X
Methanol X X X X X X X X X X
Ethanol X X X X X X X
n-propanol X X X X X X X
Isopropanol X X X X X X X
n-butanol X X X X X X
Isobutanol X X X X
sec-butanol X X X X
tert-butanol X X X X
3-Methyl-1 butanol X X X X
n-pentanol X X X X
Ethylene Glycol X X
Triethylene Glycol X X X X X X X X X X
Acetaldehyde X X X X
Methyl Ether X X X X
Ethyl Ether X X X X
Isopropyl Ether X X X X
Tetrahydrofuran X
Dibenzofuran X
Methyl Formate X X X X
Methyl Acetate X X X X
Ethyl Acetate X X X X
Isopentane X X X X
n-pentane X X X X X
2 Methylpentane X X X X
n-Hexane X X X X X
2-4 Dimethylpentane X X X X
3-Methylhexane X X X X
n-Heptane X X X X X X
2-4 Dimethylhexane X X X X
Table 2.5.11-2: Henry’s Law Package ---- Available Pairs, continued
Gas Components
Hydrogen Chloride
Carbon Monoxide
Hydrogen Sulfide
Carbon Disulfide
Carbon Dioxide
Sulfur Dioxide
Nitrous Oxide
Methanethiol
Propylene
Isobutane
Acetylene
Hydrogen
Ammonia
n-Butane
Methane
Ethylene
Nitrogen
Propane
Oxygen
Ethane
Helium
Argon
Liquid Components
n-Octane X X
n-Nonane X X
n-Decane X X X X X X
n-Dodecane X
n-Tetradecane X
n-Hexadecane X X X X X X X X X
Eicosane X
Docosane X
Dotriacontane X
Cyclopentane X X X X
Methylcyclopentane X X X X
Cyclohexane X X X X
Methylcyclohexane X X X X X
1-T-2-DMCP X X X X
1-T-2-C-4MCP X X X X
Bicyclohexyl X X X X X
1-Hexene X X X X
Freon 113 X X
Benzene X X X X X
Chlorobenzene X X
Toluene X X X X X X
m-Xylene X X X
1-C1-Napthalene X X X X X
Diphenylmethane X X X X
1, 3, 5, Tri-C1-Benzene X
9, 10 Dihydrophenanthrene X
Tetralin X
2 Ethylanthracene X
9 Methylanthracene X
Hydrogen Fluoride X X X
Acetone X X X X X X
Methyl Ethyl Ketone X X X X
Methyl n-Butyl ketone X
Methyl Propyl ketone X
n-Methyl-2-pyrrolidone X X X X X X
Quinoline X X
Sulfolane X X X X
Hydrogen Chloride X
Ammonia X X
Chlorine X
Henry’s Law Data
HENRY BANK=SIMSCI or NONE or bankid
SOLUTE i, j, ...
HENDATA(punit,tunit) i, l, C1, C2, C3, C4 / ...

retrieve Henry’s Law data. Options available are:
(default).
from databanks for Henry’s Law data.
bankid This option selects a user-created dat-
If the data for any component designated as a Henry com-
ponent is missing from the supplied databank and is not
supplied via a HENDATA statement, the Henry’s law con-
stant is obtained by extrapolation of the component vapor
pressure data.
SOLUTE This statement is used to enter the component ID num-
bers for the components to be treated as solutes.
HENDATA This statement allows entry of the Henry coefficients for
solute i in solvent l. The coefficients C1, C2, C3 and C4
are related to the Henry’s Law constant Hi (and the K-
value) by the following equations for one or more solutes
in a pure solvent:
C2
ln(Hi) = C1 + + C3 ln(T ) + C4(P )
T
Hi
and Ki =
P
For a mixture of solvents, the following mixing rules are
used for determining Hi,mix and Ki:
N
ln(Hi,mix) = ∑ xl ln(Hi,l)
l=1
Hi,mix
and Ki =
P
Section B28)
VP
....
Vapor pressure data may only be specified globally for all thermodynamic sets
in the Component Data Category in tabular or equation form. For a further de-
scription of this input parameter see Section A17, Component Properties.
Example 2.5.11.1: Using the NRTL liquid activity method, and the Henry’s Law option
determine the solubility of CO in a methanol/water system. Data for the CO-
methanol pair are supplied via a HENDATA statement, while data for the other
pairs are retrieved from the SIMSCI databank.
TITLE PROB=HENRY
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,N2/2,CO/3,H2O/4,MEOH
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, HENRY
HENRY
SOLUTE 1,2
HENDATA 2,4,152.4,-8000,-20,0
STRUCTURE DATA
COMP=2/3/70/25

END
2.5.12 HAYDEN-O’CONNELL VAPOR FUGACITY
Typical
Usage
...
COMPONENT DATA
LIBID 1, ACETIC/2, ACRYLIC/3, H2O
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=HOCV, &
ENTHALPY(V)=HOCV, DENSITY(V)=HOCV
KVALUE FILL=UNIFAC
STREAM DATA
...
General The HOCV method predicts vapor fugacities, vapor enthalpies, vapor entro-
Information pies and vapor densities. It is especially useful for systems where dimers form
in the vapor phase, e.g., carboxylic acid systems. A liquid activity method must
be used in conjunction with the HOCV method.
SIMSCI Component and Thermodynamic Data Input Manual HAYDEN-O’CONNELL VAPOR FUGACITY
Table 2.5.12-1
Attributes of the HOCV Vapor Fugacity Method
Properties predicted by HOCV
Vapor fugacities Vapor densities

Vapor enthalpies Vapor entropies
Critical temperature PHI=HOCV

Critical pressure
van der Waals area and
volume
Dipole moment
Radius of gyration
Components - Carboxylic acids, polar components
VLLE - HOCV only calculates vapor phase properties, but

VLLE methods may be used with HOCV methods.
1
library components.

Description
METHOD SYSTEM=NRTL or UNIQUAC or UNIFAC or UFT1 or UFT2
or UFT3 or UNFV or WILSON or VANLAAR or MARGULES
or
REGULAR or FLORY, PHI=HOCV,
ENTHALPY(V)=HOCV, ENTROPY(V)=HOCV,
DENSITY(V)=HOCV, ...
or
METHOD KVALUE=NRTL or UNIQUAC or UNIFAC or UFT1 or UFT2
or
REGULAR or FLORY, PHI=HOCV,
ENTHALPY(V)=HOCV, ENTROPY(V)=HOCV,
DENSITY(V)=HOCV, ...

HOCV method is to be used.
activity methods can be used with the HOCV method.
HAYDEN-O’CONNELL VAPOR FUGACITY SIMSCI Component and Thermodynamic Data Input Manual
PHI Selects the HOCV method for vapor phase fugacities,
and/or and/or enthalpies and/or entropies and/or densities.
ENTHALPY(V)
and/or
ENTROPY (V)
and/or
DENSITY(V)

KVALUE POYNTING=ON or OFF, MOLVOL=STANDARD or RACK-
ETT or RCK2 or LIBRARY, BANK=SIMSCI or NONE or bankid,
FILL=NONE or UNIFAC or UFT1 or FLORY or REGULAR
method.
Vapor Fugacity Data (optional)

PHI BANK=SIMSCI or NONE or bankid
HOCV i, i, nii/ i, j, nij/ ...
Note: The HOCV statements must follow the PHI statement.
retrieve vapor phase binary interaction data.
(default).
SIMSCI Component and Thermodynamic Data Input Manual HAYDEN-O’CONNELL VAPOR FUGACITY
HOCV This statement supplies interaction data for the Hayden-
O’Connell vapor fugacity method. This method may be
used for components forming dimers, particularly carbox-
ylic acids. nii is the association parameter for component
i, while nij is the solvation parameter for components i
and j.

ENTHALPY(V) BANK=SIMSCI or NONE or bankid
ENTROPY(V) BANK=SIMSCI or NONE or bankid
DENSITY(V) BANK=SIMSCI or NONE or bankid
HOCV i, i, nii/ i, j, nij/ ...
HOCV vapor interaction data may be selected for enthalpy, entropy and den-
sity methods. Normally, these features are selected for the vapor fugacity
method and are automatically carried over for these other methods. If, how-
ever, the vapor fugacity method is not HOCV, you can supply these parame-
ters independently.
See above under Vapor Fugacity Data for format and definition of these
entries.

Section B28)

VANDERWAALS i,value/ ...
DIPOLE(unit) i,value/ ...
RADIUS i,value/ ...
...
used. VANDERWAALS may only be supplied in the Component Data Cate-
gory. For a further description of these input parameters see Section B28,
Examples 2.5.12.1: Using the HOCV vapor fugacity method with the NRTL liquid activity
method, model a 50/50 mix of acetic and acrylic acids at 100 psia and 100 F.
HAYDEN-O’CONNELL VAPOR FUGACITY SIMSCI Component and Thermodynamic Data Input Manual
TITLE PROB=HOCV
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,ACETIC/2,ACRYLIC
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL,PHI=HOCV, &
ENTHALPY(V)=HOCV,ENTROPY(V)=HOCV, &
DENSITY(V)=HOCV
STRUCTURE DATA
COMP=50/50
END
2.5.12.2: For the same problem, use HOCV for vapor fugacities and SRK for
vapor enthalpies, entropies and densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=HOCV, &
ENTHALPY(V)=SRK, &
ENTROPY(V)=SRK, DENSITY(V)=SRK, &
DENSITY(L)=API
...
2.5.13 TRUNCATED VIRIAL VAPOR FUGACITY
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=TVIRIAL
STREAM DATA
...
General The TVIRIAL method predicts vapor fugacities. It is useful for polar systems
Information where dimers form in the vapor phase, e.g., carboxylic acid systems. A liquid
activity method must be used in conjunction with the TVIRIAL method.
SIMSCI Component and Thermodynamic Data Input Manual TRUNCATED VIRIAL VAPOR FUGACITY
Table 2.5.13-1
Attributes of the TVIRIAL Vapor Fugacity Method
Properties predicted by TVIRIAL
Vapor fugacities
Critical pressure Dipole moment
Critical volume
Components - Carboxylic acids
VLLE - TVIRIAL only calculates vapor phase properties, but

VLLE methods may be used with TVIRIAL methods
1
library components.

Description
or
REGULAR or FLORY, PHI=TVIRIAL
or
or
REGULAR or FLORY, PHI=TVIRIAL
TVIRIAL method is to be used.
activity methods can be used with the TVIRIAL method.
PHI Selects the TVIRIAL method for vapor phase fugacities.
TRUNCATED VIRIAL VAPOR FUGACITY SIMSCI Component and Thermodynamic Data Input Manual
method.

PHI
TVIRIAL i, ηi/ ...
Note: The TVIRIAL statements must follow the PHI statement.
TVIRIAL This statement supplies interaction data for the Trun-
cated Virial vapor fugacity method. This method may be
used for components forming dimers, particularly carbox-
ylic acids. ηi is the Truncated Virial Coefficient for compo-
nent i.

Section B28)

DIPOLE(unit) i,value/ ...
used. For a further description of these input parameters see Section B28,
SIMSCI Component and Thermodynamic Data Input Manual TRUNCATED VIRIAL VAPOR FUGACITY
Examples 2.5.13.1: Using the TVIRIAL vapor fugacity method with the NRTL liquid activ-
ity method, model a 75/25 mix of ethanol and cyclohexane at 5 atmospheres.
TITLE PROB=VIRIAL
FCODE PIPE=BBM
DIMENSION METRIC,PRES=ATM,TEMP=C
COMPONENT DATA
LIBID 1,ETHANOL/2,CYHX
ACENTRIC 1,0.152/2,0.213
DIPOLE 1,1.69/2,0.3
THERMODYNAMIC DATA
METHOD SYST=NRTL, PHI=TVIRIAL
KVALUE POYNTING = ON
NRT6(K) 1,2,-.1429,472.71,-.01,748.33,0.3681,2.871E-4
PHI
TVIRIAL 1,1.0/2,0.0
STRUCTURE DATA
SOURCE NAME=1, TEMP=115, PRES=5, &
COMP = 1,75/2,25, RATE(M) = 100

END
2.5.13.2: For the same problem, use TVIRIAL for vapor fugacities and SRK for
vapor enthalpies, entropies and densities. Specify API liquid densities.
...
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=TVIRIAL, &
ENTHALPY(V)=SRK, &
ENTROPY(V)=SRK, DENSITY(V)=SRK, &
DENSITY(L)=API
...
2.5.14 IDIMER VAPOR FUGACITY
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=IDIMER, &
ENTHALPY(V)=IDIMER, DENSITY(V)=IDIMER
KVALUE FILL=UNIFAC
STREAM DATA
...
IDIMER VAPOR FUGACITY SIMSCI Component and Thermodynamic Data Input Manual
General The IDIMER method predicts vapor fugacities, vapor enthalpies, vapor entro-
Information pies and vapor densities. It is useful for systems where dimers form in the va-
por phase, e.g., carboxylic acid systems. A liquid activity method must be used
in conjunction with the IDIMER method.
Table 2.5.14-1
Attributes of the IDIMER Vapor Fugacity Method
Properties predicted by IDIMER
Vapor fugacities Vapor densities

Vapor enthalpies Vapor entropies
None
Components - Carboxylic acids, polar components
VLLE - IDIMER only calculates vapor phase properties, but

VLLE methods may be used with IDIMER methods.
1
library components.

Description
or
REGULAR or FLORY, PHI=IDIMER,
ENTHALPY(V)=IDIMER, ENTROPY(V)=IDIMER,
DENSITY(V)=IDIMER, ...
or
or
REGULAR or FLORY, PHI=IDIMER,
ENTHALPY(V)=IDIMER, ENTROPY(V)=IDIMER,
DENSITY(V)=IDIMER, ...
SYSTEM A liquid activity method system must be chosen if the IDI-

MER method is to be used.
activity methods can be used with the IDIMER method.
SIMSCI Component and Thermodynamic Data Input Manual IDIMER VAPOR FUGACITY
PHI Selects the IDIMER method for vapor phase fugacities,
and/or and/or enthalpies and/or entropies and/or densities.
ENTHALPY(V)
and/or
ENTROPY (V)
and/or
DENSITY(V)

method.

PHI BANK=SIMSCI or NONE or bankid
IDIMER(tunit, punit, log or ln) i, i, Aii, Bii / i, j, Aij, Bij / ...
Note: The IDIMER statements must follow the PHI statement.
(default).
IDIMER This statement supplies interaction data for the IDIMER
vapor fugacity method. This method may be used for
components forming dimers, particularly carboxylic acids.
IDIMER VAPOR FUGACITY SIMSCI Component and Thermodynamic Data Input Manual
Aii and Bii are the association parameters for component
i, while Aij and Bij are the solvation parameters for compo-
nents i and j.

ENTHALPY(V) BANK=SIMSCI or NONE or bankid
ENTROPY(V) BANK=SIMSCI or NONE or bankid
DENSITY(V) BANK=SIMSCI or NONE or bankid
IDIMER(tunit, punit, log or ln) i, i, Aii, Bii / i, j, Aij, Bij / ...
IDIMER vapor interaction data may be selected for enthalpy, entropy and den-
sity methods. Normally, these features are selected for the vapor fugacity
method and are automatically carried over for these other methods. If, how-
ever, the vapor fugacity method is not IDIMER, you can supply these parame-
ters independently.
See above under Vapor Fugacity Data for format and definition of these
entries.
Examples 2.5.14.1: Use the IDIMER vapor fugacity method with the NRTL liquid activity
method for a mix of associating acids.
TITLE PROB=IDIMER
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1, HFOR/2,ACETIC/3,HPRP
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL,PHI=IDIMER, &
ENTHALPY(V)=IDIMER,ENTROPY(V)=IDIMER, &
DENSITY(V)=IDIMER
PHI BANK=SIMSCI
IDIME(K,MMHG,LOG) 1,1,-10.743,3083.0
IDIME(K,MMHG,LOG) 2,2,-10.421,3166.0
IDIME(K,MMHG,LOG) 3,3,-10.843,3316.0
IDIME(K,MMHG,LOG) 1,2,-10.356,3193.0
STRUCTURE DATA
COMP=0.477/0.094/0.729

END
SIMSCI Component and Thermodynamic Data Input Manual IDIMER VAPOR FUGACITY
2.5.15 REDLICH-KISTER, GAMMA HEAT OF MIXING
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL
ENTHALPY(L) HMIX=RK1
STREAM DATA
...
General The Redlich-Kister and Gamma heat of mixing methods apply a correction to
Information IDEAL enthalpy data. A liquid activity method must be used in conjunction
with the Redlich-Kister or Gamma methods.
Table 2.5.15-1
Attributes of the Redlich-Kister, Gamma Heat of Mixing
Properties predicted by RK1, RK2, GAMMA
Liquid Enthalpy Heat of Mixing Corrections
None
Free-water decant - N/A
VLLE - N/A

Description
METHOD SYSTEM=NRTL or UNIQUAC or UNIFAC or
UFT1 or UFT2 or UFT3 or UNFV or WILSON or VANLAAR or
or
METHOD KVALUE=NRTL or UNIQUAC or UNIFAC or
UFT1 or UFT2 or UFT3 or UNFV or WILSONor VANLAAR or
..., ENTHALPY(L)=IDEAL, ...
Gamma method is to be used.
activity methods can be used with the Gamma method.
REDLICH-KISTER, GAMMA HEAT OF MIXING SIMSCI Component and Thermodynamic Data Input Manual
ENTHALPY(L) Selects the IDEAL liquid enthalpy method for use with the
Redlich-Kister or Gamma heat of mixing methods.
Enthalpy Data
HMIX=NONE or RK1 or RK2 or GAMMA
RK1(K or KCAL or KJ) i, j, aij, bij, cij, dij, eij, fij, gij, hij,/ ...
or
RK2(K or KCAL or KJ) i, j, aij, bij, cij, dij, eij, fij, gij, hij,/ ...
retrieve binary heat of mixing data.
(default).
ters.
HMIX This statement selects the heat of mixing method to be
applied to the liquid enthalpy method.
NONE No mixing enthalpy correction is applied
(default).
RK1 This option selects different formulations
or of the Redlich-Kister correlation.
RK2
GAMMA The heat of mixing is calculated through
activity coefficient derivatives with re-
spect to temperature.
RK1 The RK1 or RK2 statements are used to supply interac-
or tion parameters for the Redlich-Kister heat of mixing cor-
RK2 relation methods RK1 and RK2. The statement given
here must correspond to the entry on the ENTHALPY
property data statement. The statements RK1 and RK2
are exclusive of each other and cannot be mixed in the
same property data section. The Redlich-Kister equation
for the excess heat of mixing is given as:
SIMSCI Component and Thermodynamic Data Input Manual REDLICH-KISTER, GAMMA HEAT OF MIXING
when unit is K:
HEX 1 
xi xj ( aij + bij X + cij X2 + dij X 3 + eij X 4 +fij X 5 + gij X 6 + hij X 7) 
T ∑ ∑
=
RT 
 i j

when unit is KCAL or KJ:
HEX
RT ∑ ∑
1 
= xi xj ( aij + bij X + cij X2 + dij X 3 + eij X 4 +fij X 5 + gij X 6 + hij X 7) 
RT 
 i j 
where:
X = xi − xj (form 1 of Redlich-Kister)
xi − xj
X= (form 2 of Redlich-Kister)
xi + xj
Examples 2.5.15.1: Using the NRTL liquid activity method, and correcting for the heat of
mixing using the Redlich-Kister method RK1, model a 50/50 mix of acetic and
acrylic acids at 100 psia and 100 F.
TITLE PROB=RK1
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,ACETIC/2,ACRYLIC
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=HOCV
ENTHALPY(L) HMIX=RK1
STRUCTURE DATA
COMP=50/50

END
2.5.15.2: For the same problem, use TVIRIAL for vapor fugacities and specify
API liquid densities.
...
THERMODYNAMIC DATA
METHOD SYSTEM=NRTL, PHI=TVIRIAL, &
DENSITY(L)=API ENTHALPY(L) HMIX=RK1
...
REDLICH-KISTER, GAMMA HEAT OF MIXING SIMSCI Component and Thermodynamic Data Input Manual
2.6 Special Packages
Several special thermodynamic packages have been incorporated into the
program. These packages have been developed for particular applications
containing systems of components commonly found in refining or chemicals
processing. Systems available include alcohols, glycols, sour water and
amines.

February 1997 Special Packages 327
2.6.1 ALCOHOL
Typical
Usage
...
COMPONENT DATA
LIBID 1, ETOH/2, MEOH/3, H2O
THERMODYNAMIC DATA
METHOD SYSTEM=ALCOHOL
STREAM DATA
...
General The ALCOHOL package is used to predict VLE and/or LLE phase behavior.
Information This method does not support free water decant. This system uses a special
set of NRTL binary interaction data for systems containing alcohols, water, and
other polar components.
The ALCOHOL package is generally useful for applications involving alcohols,
especially for azeotropic distillation common in alcohol dehydration plants. Re-
fer to the PRO/II Reference Manual for information.
ALCOHOL SIMSCI Component and Thermodynamic Data Input Manual

328 Special Packages February 1997
Table 2.6.1-1
Attributes of the ALCOHOL Package
Properties predicted by the ALCOHOL method

K-values

Vapor pressure PHI=SRK or PR or SRKM or PRM
Critical temperature or SRH or PRH or SRP or PRP or SRKS or SRKKD or
Critical pressure HOCV or
Acentric factor BWRS or UNIWAAL
Liquid molar volume

Pressure - up to 1500 psia
Temperature - 122-230 F (H2O-Alcohol),

150-230 F (Other systems)
Components - Alcohols, water, other polar components

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=ALCOHOL, PHI=IDEAL,
{HENRY}
or
METHOD KVALUE(VLE and/or LLE or VLLE)=ALCOHOL,
ENTHALPY(V)=SRKM, ENTHALPY(L)=IDEAL,
ENTROPY=SRKM, DENSITY(V)=SRKM,
DENSITY(L)=IDEAL,PHI=IDEAL, {HENRY}, ...

erty generators. When SYSTEM=ALCOHOL is chosen,
NRTL K-values, SRKM vapor enthalpies, IDEAL liquid
enthalpies, SRKM entropies, IDEAL liquid densities, and
SRKM vapor densities are default. Interaction parameters
are defaulted to the ALCOHOL databank.
and LLE K-value calculations are available with the AL-
COHOL package. The VLLE option automatically selects
SIMSCI Component and Thermodynamic Data Input Manual ALCOHOL

both. See Section B20.7, Vapor-Liquid-Liquid Equilibrium
Considerations, for more details on liquid-liquid equilib-
rium calculations.
tions B24.12, B24.13, and B24.14 Hayden-O’Connell Vapor
fault is PHI=IDEAL.
liquid solution. See Section B24.11, Henry’s Law for Non-
lected. See Section B24.14, Redlich-Kister, Gamma Heat of Mixing, for fur-

BANK=ALCOHOL and SIMSCI or NONE or bankid, FILL=NONE or
UNIFAC or UFT1 or FLORY or REGULAR,
NRTL3(K or KCAL or KJ) i, j, bij, bji, aij / ...

and/or
NRTL(K or KCAL or KJ) i, j, aij, bij, aji, bji, a ij / ...
and/or
NRTL6(K or KCAL or KJ) i, j, aij, bij, aji, bji, α′ ij, β′ij./ ...
and/or
NRTL8(K or KCAL or KJ) i, j, aij, bij, cij, aji, bji, cji, α′ ij, β′ij./ ...
and/or
AZEOTROPE(basis, punit, tunit) i, j, pres, temp, xi/ ...
and/or
INFINITE(tunit) i, j, temp, γ ∞, γ ∞/ ...
i j
and/or
i j
and/or
IDEAL i, j/ ...

Note: The NRTL3, NRTL, NRTL6, NRTL8, AZEOTROPE, INFINITE, MU-
TUAL and/or IDEAL statements must follow the KVALUE statement.
method.
BANK This option selects the alcohol databank from which to re-
ALCOHOL Selects the ALCOHOL databank. This
databank contains binary coefficients for
a special set of components including
many alcohols, water and other polar
components. See Table 2.6.1-2 for the
components available in this databank
and Figure 2.6.1-1 for the binary interac-
tion data available.
This is the default databank when SYS-
TEM=ALCOHOL or KVALUE=ALCOHOL
is selected.
SIMSCI Selects the SIMSCI databank. If selected,
this should follow the ALCOHOL entry.
PRO/II will search the ALCOHOL data-
bank first for NRTL interaction parame-
ters, then attempt to find missing
parameters in the SIMSCI databank.
selected databank libraries. See Section B24.10, Filling
In Missing Parameters, for further details on these
options.

format of this file is suiTable Bfor inclusion into an input
file.
not include a suffix. PRO/II will automat-
ically add a suffix (e.g., .FIL on PCs).
NRTL3 and/or This statement allows entry of the binary interaction data
NRTL and/or parameters for the NRTL K-value method used in the AL-
NRTL6 and/or COHOL package. The statements can be mixed in order
NRTL8 to enter the data in the most convenient form. The binary
parameters aij, bij, cij, aji, bji, cji, α′ij and β′ ij are related
to the liquid activity coefficients γi by the following equa-
tions:
∑ τji Gji xj ∑ xk τkj Gkj

ln γi =
j
+∑
xj Gij τij − k 
∑ Gki xk ∑ Gkj xk  ∑ Gkj xk

j
k k k
bij cij
τij = aij + + (when unit is K)
T T2
bij cij
τij = aij + + (when unit is KCAL or KJ)
RT R 2T 2
Gji = exp(−αji τji) , αji = α′ji + β′ji T
IDEAL zero.
Data input using the NRTL3, NRTL, NRTL6, NRTL8, AZEOTROPE, INFINITE,
MUTUAL and IDEAL statements is used in preference to any data retrieved
from the databanks or estimated using FILL options. See Section B24.10, Fill-
ing In Missing Parameters, for further details.

ENTHALPY(V) BANK=SIMSCI or NONE or bankid,

DENSITY(V) BANK=SIMSCI or NONE or bankid,

SRKM(K or R) i, j, kija, kjia, kijb, kjib, kijc, kjic, cij, cji /...
SA01 to SA11 i, c1, c2, c3/ ...

BANK Selects databank from which to retrieve binary interaction
data.
(default).
ALPHA This option allows access to the databank for alpha formula-
tions.
(default).
alpha values.
Note: The SRKM and SAxx statements may follow each ENTHALPY(V),
ENTROPY or DENSITY(V) STATEMENT.

Table 2.6.1-2
ALCOHOL Databank Components
Component Formula LIBID

Water H2O H2O
Alcohols
Methanol CH4O MEOH
Ethanol C2H6O ETOH
N-propanol C3H8O NPRA
Isopropanol C3H8O IPA
N-butanol C4H10O NBA
Isobutanol C4H10O IBA
Sec-butanol C4H10O SBA
Tert-butanol C4H10O TBA
3-Methyl-1 butanol C5H12O 3M1BA
N-pentanol C5H12O PNOH
Ethers
Isopropyl Ether C6H14O IPE, DIPE
Ethyl Ether C4H10O DEE
Methyl Ether C2H6O DME
Acids
Acetic Acid C2H4O2 HAC, HDAC
Formic Acid CH2O2 HFOR
Ketones
Methyl Ethyl Ketone C4H8O MEK
Acetone C3H6O DMK
Esters
Ethyl Acetate C4H8O2 EOAC
Methyl Formate C2H4O2 MFOR
Miscellaneous
Acetaldehyde C2H4O ACH
Sulfolane C4H8O2S SULFLN
Light Gases
Hydrogen H2 H2
Nitrogen N2 N2
Oxygen O2 O2
Carbon Dioxide CO2 CO2

Table 2.6.1-2
ALCOHOL Databank Components , continued
Component Formula LIBID
Hydrocarbons
Isopentane C5H12 IC5
N-pentane C5H12 NC5
Cyclopentane C5H10 CP
2 Methylpentane C6H14 2MP
1-Hexene C6H12 1HEXENE
N-Hexane C6H14 NC6
Methylcyclopentane C6H12 MCP
Benzene C6H6 C6H6
Cyclohexane C6H12 CH
2-4 Dimethylpentane C7H16 24DMP
3-Methylhexane C7H16 3MHX
1-Trans-2-Dimethyl
cyclopentane C7H14 1T2MCP
n-heptane C7H16 NC7
Methylcyclohexane C7H14 MCH
Toluene C7H8 TOLU
2-4 Dimethylhexane C8H18 24DMHX
1-Trans-2-Cis-4-Tri-
methylcyclopentane C8H16 1T2C4MCP

Figure 2.6.1-1
Binary Interaction Data
Nitrogen X
Oxygen X X
Carbon Dioxide X X X
Isopentane X X X X
n-Pentane X X X X X
2-Methylpentane X X X X X X
n-Hexane X X X X X X X
2, 4-Dimethylpentane X X X X X X X X
3-Methylhexane X X X X X X X X X
n-Heptane X X X X X X X X X X
2, 4-Dimethylhexane X X X X X X X X X X X
Cyclopentane X X X X X X X X X X X X
Methylcyclopentane X X X X X X X X X X X X X
Cyclohexane X X X X X X X X X X X X X X
1-T-2DM-Cyclopentane X X X X X X X X X X X X X X X
Methylcyclohexane X X X X X X X X X X X X X X X X
1-T,2-C-4 TMCP X X X X X X X X X X X X X X X X X
1-Hexene X X X X X X X X X X X X X X X X X X
Benzene X X X X X X X X X X X X X X X X X X X
Toluene X X X X X X X X X X X X X X X X X X X X
DIPE X X X X
DEE X X X X
DME X X X X X
Acetic Acid X X X X X X
Formic Acid X X X X X X
MEK X X X X X X X
Acetone X X X X X X X X
Ethyl Acetate X X X X X X X X X
Methyl Formate X X X X X X
Acetaldehyde X X X X X X X X X
Sulfolane X X X X X X X X X X X X X X X X X X X X X
n-Pentanol X X X X
3-M-1-Butanol X X X X X
n-Butanol X X X X X X X X X X X X
Isobutanol X X X
Sec. Butanol X X X X X X X X
Tert-Butanol X X X X X X X X X X X X
n-Propanol X X X X X X X X X X
Isopropanol X X X X X X X X X X X X X X X X X X X X
Ethanol X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X
Methanol X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X
Water X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X
Nitrogen
n-Pentane
2,4-Dimethylpentane
2,4-Dimethylhexane
Cyclopentane
Methylcyclopentane
Cyclohexane
1-T-2DM-Cyclopentane
Methylcyclohexane
Benzene
Formic Acid
Acetone
Ethyl Acetate
Sulfolane
3-M-1-Butanol
Isobutanol
Sec. Butanol
Tert-Butanol
Isopropanol
MEK
Hydrogen
Oxygen
Carbon Dioxide
Isopentane
2-Methylpentane
n-Hexane
3-Methylhexane
n-Heptane
1-Hexene
Toluene
Acetic Acid
Methyl Formate
Acetaldehyde
n-Pentanol
n-Butanol
n-Propanol
Ethanol
Methanol
1-T,2-C-4 TMCP
DIPE
DEE
DME

Section B28)

VP
...
Method-Specific Pure Component Data. Note that only vapor pressure has any
direct effect on the calculation of liquid activity coefficients. Tc, Pc and the
acentric factor will have an impact if a cubic equation of state is chosen for
vapor phase fugacities. Molar volume will have an impact on the Poynting
correction factor.
Examples 2.6.1.1: Using the ALCOHOL system, model a 50/25/20/5 mix of water, ben-
zene, ethanol and cyclohexane at 100 psia and 100 F. Use SRK for vapor
phase fugacity calculations, and supply NRTL binary interaction data.
TITLE PROB=ALCOHOL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,BENZENE/3,ETOH/4,CYHX
THERMO
METHOD SYSTEM=ALCOHOL,PHI=SRK
KVALUE FILL=UNIFAC,POYNTING=ON
NRTL 1,2,5.256,219.685,-5.645,288.34,0.2/ &
1,3,1.015,536.264,0.4985,-456.0,0.1448/ &
2,3,-2.748,1472.24,-0.449,440.51,0.5355
STRUCTURE DATA
COMP=50/25/20/5

END
2.6.1.2: For the same problem, use ALCOHOL K-values, IDEAL enthalpies
...
THERMO
METHOD KVALUE=ALCOHOL, ENTHALPY=IDEAL, &
DENSITY(L)=IDEAL, DENSITY(V)=SRK, PHI=SRK
STREAM
...

2.6.2 GLYCOL
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, CH/3, TEG
THERMODYNAMIC DATA
METHOD SYSTEM=GLYCOL
STREAM DATA
...
General The GLYCOL package is used to predict VLE and/or LLE phase behavior. This
Information method does not support free water decant. This system uses a special set of
SRKM binary interaction data and alpha parameters for systems containing gly-
col, water, and other components.
The GLYCOL package is generally useful for applications involving triethylene
glycol, and to a lesser extent, diethylene glycol, and ethylene glycol. It is useful
especially for TEG dehydration plants. Refer to the PRO/II Reference Manual
for information.
Table 2.6.2-1
Attributes of the GLYCOL Package
Properties predicted by the GLYCOL method

K-values

Critical pressure
Acentric factor

Temperature - 80-400 F
Components - A glycol or water must be present

VLLE - Supported
1
library components.
GLYCOL SIMSCI Component and Thermodynamic Data Input Manual

Description
METHOD SYSTEM(VLE or VLLE)=GLYCOL,...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=GLYCOL,
ENTHALPY(V)=SRKM, ENTHALPY(L)=SRKM,
DENSITY(L)=API, ...
and
KVALUE
BANK=GLYCOL

erty generators. When SYSTEM=GLYCOL is chosen,
SRKM K-values, SRKM vapor enthalpies, IDEAL liquid
SRKM vapor densities are default.
and LLE K-value calculations are available with the
SRKM method, which is used by the GLYCOL package.
The VLLE option automatically selects both. See Section
B20.7, Vapor-Liquid-Liquid Equilibrium Considerations,
for more details on liquid-liquid equilibrium calculations.

KVALUE(VLE or LLE or VLLE) BANK=GLYCOL and SIMSCI or NONE
or bankid
SA01 to SA11 i, c1, c2, c3/ ...

Note: If used for calculating K-values, the SRKM and SAxx statements must
follow the KVALUE statement.
BANK This option selects the GLYCOL databank from which to
GLYCOL Selects the GLYCOL databank. This data-
bank contains binary coefficients and
alpha parameters for a special set of
components including many glycols,
water and other components. See Table
2.6.2-2 for the components available in
this databank. This is the default dat-
abank when SYSTEM=GLYCOL or
KVALUE=GLYCOL is selected.
SIMSCI Component and Thermodynamic Data Input Manual GLYCOL

SIMSCI Selects the SimSci standard databank. If
selected this should follow the GLYCOL
entry. The program will search the GLY-
COL databank first for SRKM interaction
parameters, then attempt to find missing
parameters in the SIMSCI databank.
mulations.
SIMSCI Selects the SimSci alpha formulation and
values supplied from the SimSci dat-
abank (default).
alpha values.
SRKM This statement inputs binary interaction parameters and
and/or alpha formulation data for the SRKM method used to cal-
SA01 to SA11 culate K-values for the GLYCOL package. See Section
B23.3, SRK and PR with Modified Mixing Rules, for fur-
ther details.



SA01 to SA11 i, c1, c2, c3/ ...

enthalpy, entropy, and density methods. Normally for the GLYCOL package,
these features are selected for the K-value method and are automatically car-
ried over for these other methods. However, you can supply the interaction
GLYCOL SIMSCI Component and Thermodynamic Data Input Manual

Table 2.6.2-2
Components Available for Glycol Package
Gas Components Formula LIBID

Hydrogen H2 H2
Nitrogen N2 N2
Oxygen O2 O2
Carbon Dioxide CO2 CO2
Hydrogen Sulfide H2S H2S
Methane CH4 C1
Ethane C2H6 C2
Propane C3H8 C3
Isobutane C4H10 IC4
N-butane C4H10 NC4
Liquid Components Formula LIBID

Isopentane C5H12 IC5
Pentane C5H12 NC5
Hexane C6H14 NC6
Heptane C7H16 NC7
Cyclohexane C6H12 CH
Methylcyclohexane C7H14 MCH
Ethylcyclohexane C8H16 ECH
Benzene C6H6 BNZN
Toluene C7H8 TOLU
O-xylene C8H10 OXYL
M-xylene C8H10 MXYL
P-xylene C8H10 PXYL
Ethylbenzene C8H10 EBZN
Ethylene Glycol C2H6O2 EG
Diethylene Glycol C4H10O3 DEG
Triethylene Glycol C6H14O4 TEG
Water H2O H2O

Section B28)

...
SIMSCI Component and Thermodynamic Data Input Manual GLYCOL

Examples 2.6.2.1: Using the GLYCOL system, model a 50/25/20/5 mix of water, ben-
zene, ethanol and TEG at 700 psia and 90 F. Supply SRKM binary interaction
data.
TITLE PROB=GLYCOL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,BENZENE/3,ETOH/4,TEG
THERMO
METHOD SYSTEM=GLYCOL
KVALUE
SRKM 1,2,0.38,-27,0.0,1.64,0.3,-168,10012,0.3/ &
2,4,0.05,0.0,0.0,0.3,0.07,0.0,0.0,3.0
STRUCTURE DATA
COMP=50/25/20/5

END
2.6.2.2: For the same problem, use K-values and IDEAL liquid densities.
...
THERMO
METHOD KVALUE=GLYCOL, ENTHALPY=SRKM, &
DENSITY(L)=IDEAL, DENSITY(V)=SRKM
...
2.6.3 SOUR WATER
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, NH3/3, CO2
THERMODYNAMIC DATA
METHOD SYSTEM=SOUR
STREAM DATA
...
General The SOUR package is used to predict VLE and/or LLE phase behavior. This
Information method does not support free water decant. This system uses the API/EPA
SWEQ (Sour Water EQuilibrium) method developed by Grant Wilson to model
sour water components NH3, H2S, CO2, and H2O. SRKM generates phase
equilibria for all other components.
The SOUR package is generally useful for applications involving sour water
containing less than 30% by weight of sour components.
SOUR WATER SIMSCI Component and Thermodynamic Data Input Manual

Table 2.6.3-1
Attributes of the SOUR Package
Properties predicted by the SOUR method

K-values

Critical pressure
Acentric factor

Components - xWT WT WT
NH3 + xCO2 + xH2S < 0.30
(NH3 and H2O required)

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=SOUR,...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=SOUR,
DENSITY(L)=IDEAL, ...

erty generators. When SYSTEM=SOUR is chosen,
SOUR K-values, SRKM vapor enthalpies, IDEAL liquid
and VLLE K-value calculations are available with the
SOUR package.
SIMSCI Component and Thermodynamic Data Input Manual SOUR WATER



SA01 to SA11 i, c1, c2, c3/ ...

enthalpy, entropy, and density methods. Normally, for the SOUR package,
these features are selected for the K-value method and are automatically car-
ried over for these other methods. However, you can supply the interaction pa-
rameters and/or alpha formulations independently.
BANK This option selects the databank from which to retrieve
(default).
mulations.
values supplied from the SimSci data-
bank (default).
alpha values.
SA01 to SA11 culate vapor enthalpies, vapor densities and liquid and va-
por entropies for the SOUR package. See Section B23.3,
SRK and PR with Modified Mixing Rules, for further
details.
SOUR WATER SIMSCI Component and Thermodynamic Data Input Manual

Section B28)

...
Examples 2.6.3.1: Using the SOUR system, model a 80/5/10/5 mix of water, H2S, CO2
and NH3 at 100 psia and 100 F.
TITLE PROB=SOUR
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,H2S/3,CO2/4,NH3
THERMO
METHOD SYSTEM=SOUR
STRUCTURE DATA
COMP=80/5/10/5

END
2.6.3.2: For the same problem, supply SRKM vapor enthalpy interaction data
for component pairs 1-2 and 1-4.
...
THERMO
METHOD SYSTEM=SOUR
ENTHALPY(V) SRKM 1,2,0.38,-26.7,7,0.0,1.64,0.3, &
-168,10011,0.3/ &
1,4,-0.08,-54,0.0,2.5,-0.18,-28,0.0,0.5
...
SIMSCI Component and Thermodynamic Data Input Manual SOUR WATER

2.6.4 GPA SOUR WATER
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, H2S/3, CO2/4, NH3
THERMODYNAMIC DATA
METHOD SYSTEM=GPSWATER
STREAM DATA
...
General The GPSWATER package is used to predict VLE and/or LLE phase behavior
Information for Sour Water systems. This method does not support free water decant.
This system uses the Gas Processors Association GPSWAT method to model
sour water components H2O, NH3, H2S, CO, CS2, MeSH, EtSH and CO2.
SRKM is used for all other components.
The GPSWATER package is generally valid for a wider range of applications
involving sour water than the SOUR package (See Section 2.6.3, Sour Water).
Table 2.6.4-1
Attributes of the GPSWATER Package
Properties predicted by the GPSWATER method

K-values

Critical pressure
Acentric factor

Components - xWT
NH3
< 0.40, p +p < 1200 psia
CO2 H2S

VLLE - Supported
1
library components.
GPA SOUR WATER SIMSCI Component and Thermodynamic Data Input Manual
Description
METHOD SYSTEM(VLE or VLLE)=GPSWATER,...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=GPSWATER,
ENTROPY=SRKM, DENSITY(V)=SRKM, &
erty generators. When SYSTEM=GPSWATER is cho-
sen, GPSWATER K-values, SRKM vapor enthalpies,
IDEAL liquid enthalpies, SRKM entropies, IDEAL liquid
densities, and SRKM vapor densities are default.
GPSWATER package.



SA01 to SA11 i, c1, c2, c3/ ...

enthalpy, entropy and density methods. Normally, for the GPSWATER pack-
age, these features are selected for the K-value method and are automatically
carried over for these other methods. However, you can supply the interaction
(default).
maintained witht he LIBMGR program.
SIMSCI Component and Thermodynamic Data Input Manual GPA SOUR WATER
formulations.
values supplied from the SimSci data-
bank (default).
alpha values.
SA01 to SA11 culate vapor enthalpies, vapor densities and liquid and va-
por entropies for the GPSWATER package. See Section
ther details.

Section B28)

...
Examples 2.6.4.1: Using the GPSWATER system, model a 80/5/10/5 mix of water, H2S,
CO2 and NH3 at 100 psia and 100 F.
TITLE PROB=GPSWATER
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,H2S/3,CO2/4,NH3
THERMO
STRUCTURE DATA
COMP=80/5/10/5

END
GPA SOUR WATER SIMSCI Component and Thermodynamic Data Input Manual
2.6.4.2: For the same problem, supply SRKM enthalpy interaction data for
component pairs 1-2 and 1-4.
...
THERMO
ENTHALPY(V) SRKM 1,2,0.38,-26,0.0,1.6,0.3, &
-168,10011,0.3/ &
1,4,-0.08,-54,0.0,2.5,-0.18,-28,0.0,0.5
...
2.6.5 AMINE
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, H2S/3, MEA/4, C1
THERMODYNAMIC DATA
METHOD SYSTEM=AMINE
STREAM DATA
...
General The AMINE package is used to predict VLE and/or LLE phase behavior. This
Information method does not support free water decant. This system uses the Kent-Eisen-
berg model for reaction equilibria with MEA, DEA, and DIPA and an additional
residence time correction for MDEA and DGA. A correction is applied to IDEAL
liquid enthalpies to account for heats of reaction. The DIPA data are not recom-
mended for final design purposes.
The AMINE package is generally useful for gas sweetening processes with a
single amine.
SIMSCI Component and Thermodynamic Data Input Manual AMINE

Table 2.6.5-1
Attributes of the AMINE Package
Properties predicted by the AMINE method

K-values

Critical pressure
Acentric factor
Suggested
application ranges MEA DEA DGA MDEA DIPA
Pressure, PSIG - 25-500 100-1000 100-1000 100-1000 100-1000
Temperature, F - <275 <275 <275 <275 <275
Concentration, WT.% - xMEA xDEA xDGA xMDEA xDIPA
~15-25 ~25-35 ~55-65 ~50 ~30
Acid gas loading, mole - 0.5-0.6 0.45 0.50 0.4 0.4
gas/mole amine

VLLE - Supported
1
library components.

Description
METHOD SYSTEM(VLE or VLLE)=AMINE,...
or
METHOD KVALUE(VLE and/or LLE or VLLE)=AMINE,
ENTHALPY(V)=SRKM, ENTHALPY(L)=AMINE,
erty generators. When SYSTEM=AMINE is chosen,
AMINE K-values, SRKM vapor enthalpies, AMINE liquid
AMINE package.
AMINE SIMSCI Component and Thermodynamic Data Input Manual

KVALUE(VLE or LLE or VLLE)
RESI=0.3
RESI Specifies the dimensionless residence time correction for
systems involving MDEA or DGA. The default value is
0.3. A RESI value of 1.0 corresponds to an equilibrium
model. For amines MEA, DEA or DIPA, the entry is ig-
nored if it appears.
Note: If used for correcting the dimensionless residence time for systems
involving MDEA or DGA, the RESI statement must follow the KVALUE
statement.



SA01 to SA11 i, c1, c2, c3/ ...

All these interaction parameters and alpha formulations may be selected for va-
por enthalpy, entropy and vapor density methods. You can supply the interac-
tion parameters and/or alpha formulations independently.
(default).
formulations.
values supplied from the SIMSCI dat-
abank (default).
alpha values.
SIMSCI Component and Thermodynamic Data Input Manual AMINE

SA01to SA11 culate vapor enthalpies, vapor densities and liquid and va-
por entropies for the AMINE package. See Section
ther details.

Section B28)

...
used. For a further description of these input parameters see Section B28,
Examples 2.6.5.1: Using the AMINE system, model a mix of water, H2S, CO2, MEA, and
NH3 at 100 psia and 100 F.
TITLE PROB=AMINE
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,H2S/3,CO2/4,NH3/5,MEA
THERMO
METHOD SYSTEM=AMINE
STRUCTURE DATA
COMP=30/5/10/5/50

END
2.6.5.2: For the same problem, use MDEA and supply a residence time correc-
tion factor of 1.0.
...
LIBID 1,H2O/2,H2S/3,CO2/4,NH3/5,MDEA
THERMO
METHOD SYSTEM=AMINE
KVALUE RESI=1.0
...
AMINE SIMSCI Component and Thermodynamic Data Input Manual

2.6.6 USER-ADDED SUBROUTINES
Typical
Usage
...
COMPONENT DATA
LIBID 1, IC4/2, NC4/3, H2O
THERMODYNAMIC DATA
METHOD KVALUE=U1, ENTHALPY=U2, DENSITY=U3
STREAM DATA
...
General User-added subroutines can be supplied to calculate equilibrium K-values and

Information to generate liquid and/or vapor enthalpy data, liquid and/or vapor entropy data
and liquid and/or vapor density data.
Table 2.6.6-1
Attributes of User-Added Subroutines
Properties predicted by User-Added Subroutines

K-values Liquid/vapor entropies
Liquid/vapor densities
Liquid/vapor enthalpies

As required by the subroutine

VLLE - Supported
1
library components.
SIMSCI Component and Thermodynamic Data Input Manual USER-ADDED SUBROUTINES

Description
METHOD KVALUE(VLE and/or LLE or VLLE)=U1 or U2 or ... U15,
ENTHALPY(VL or V and/or L)=U1 or U2 or ... U15,
ENTROPY(VL or V and/or L)=U1 or U2 or ... U15,
DENSITY(VL or V and/or L)=U1 or U2 or ... U15
KVALUE Selects the user-added method for K-value, liquid/vapor

and/or enthalpy, liquid/vapor entropy, and liquid/vapor density
ENTHALPY calculations. Both VLE and LLE K-value calculations are
and/or available when supplying user-added subroutines. The
ENTROPY VLLE option automatically selects both. See the PRO/II
and/or User-Added Subroutines Manual for more details on
DENSITY specifying these subroutines.

KVALUE(VLE or LLE or VLLE)
UDATA i, value /...
Note: If used for calculating K-values, the UDATA statement must follow the
KVALUE statement.
UDATA This statement supplies method-specific data that will be

used by the user-added subroutine for the calculation of
equilibrium K-values. See the PRO/II User-added Subrou-
tines User’s Manual for more information.

ENTHALPY
ENTROPY
DENSITY
UDATA i, value /...

USER-ADDED SUBROUTINES SIMSCI Component and Thermodynamic Data Input Manual

Example 2.6.6.1: Using a user-supplied liquid enthalpy method U1 and the GLYCOL
package, model a 50/25/20/5 mix of water, benzene, ethanol and TEG at 100
psia and 100 F. Supply data for U1 for components 2 and 4.
TITLE PROB=GLYCOL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,BENZENE/3,ETOH/4,TEG
THERMO
METHOD SYSTEM=GLYCOL,ENTHALPY(L)=U1
ENTHALPY(L)
UDATA 2,2.5/4,3.0
STRUCTURE DATA
COMP=50/25/20/5

END
SIMSCI Component and Thermodynamic Data Input Manual USER-ADDED SUBROUTINES

USER-ADDED SUBROUTINES SIMSCI Component and Thermodynamic Data Input Manual

2.7 Solid Solubility Methods
The program provides a number of methods for handling solids, including the
van’t Hoff solubility method which calculates solid-liquid equilibrium K-values.

February 1997 Solid Solubility Methods 357
2.7.1 VAN’T HOFF SOLUBILITY
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, TOLUENE/3, PXYLENE
THERMODYNAMIC DATA
METHOD SYSTEM=IDEAL, KVALUE(SLE)=VANTHOFF
STREAM DATA
...
General The VANTHOFF solubility method is used to calculate solid-liquid equilibrium

Information K-values for nearly ideal nonelectrolyte systems using the van’t Hoff ideal
solubility equation.
Table 2.7.1-1
Attributes of the VANTHOFF Method
Properties predicted by the VANTHOFF method

SLE K-values

Triple point temperature

VLLE - N/A
1
library components.

Description
METHOD KVALUE(SLE)=VANTHOFF, ...
KVALUE Selects the method for K-value calculations. Only SLE

K-value calculations are available with the VANTHOFF
method.
VAN’T HOFF SOLUBILITY SIMSCI Component and Thermodynamic Data Input Manual
358 Solid Solubility Methods February 1997
The solubility of solute i in solvent l at temperature T is given by:
∆Hm  T  ∆Cp  Tt  ∆Cp Tt
ln xi = − 1 +  T − 1 − R ln T
RT  Tt  R  
where:
∆Hm = enthalpy change of melting at Tt
∆Cp = heat capacity change of melting at Tt
Tt = triple point temperature
In practice, the more easily accessible solid melting temperature is usually
used instead of the triple point temperature.
Examples 2.7.1.1: Use the VANTHOFF method for a system containing p-xylene.
TITLE PROJECT=MANUAL,PROB=VANTHOFF
PRINT INPUT=ALL
COMP DATA
LIBID 1,TOLU/2,PXYLENE/3,MXYLENE/4,OXYLENE/5,EBZN/ &
6,ETLN/7,C3, BANK=SIMSCI
ATTR COMP=2, PSD(MIC)=0., 10., 25., 50., 75., 100., &
250., 500., 1000., 5000., 10000.
THERMO DATA
METHOD SYSTEM=IDEAL, KVALUE(SLE)=VANTHOFF, &
TRANSPORT=PURE
...
2.7.1.2: For the same problem, use the VANLAAR method for VLE
calculations.
...
THERMO
METHOD SYSTEM(VLE)=VANLAAR, &
KVALUE(SLE)=VANTHOFF, TRANSPORT=PURE
...
SIMSCI Component and Thermodynamic Data Input Manual VAN’T HOFF SOLUBILITY
2.7.2 USER-SUPPLIED SOLUBILITY
Typical
Usage
...
COMPONENT DATA
LIBID 1, H2O/2, NACL/3, CACL2
THERMODYNAMIC DATA
METHOD SYSTEM=IDEAL, KVALUE(SLE)=SOLDATA
KVALUE(SLE)
SOLUTE 2, 3
SOLDATA 2, 1, -2.3/3, 1, 1.937, -1213
STREAM DATA
...
General The SOLDATA solubility method is used to calculate solid-liquid equilibrium

Information K-values using user-supplied solubility data.
Table 2.7.2-1
Attributes of the SOLDATA Method
Properties predicted by the SOLDATA method

K-values

None

VLLE - N/A

Description
METHOD KVALUE(SLE)=SOLDATA, ...
KVALUE Selects the method for K-value calculations. Only SLE

K-value calculations are available with the SOLDATA
method.
USER-SUPPLIED SOLUBILITY SIMSCI Component and Thermodynamic Data Input Manual

K-value Data
KVALUE(SLE) FILL=VANTHOFF or ONE or FREE
SOLUTE i,j,k,...
SOLDATA(tunit) i,l,c1,c2,c3...
FILL The fill option selects the method used to estimate binary
interaction data missing from the selected databank and
not given via SOLDATA statements. The options avail-
able are:
VANTHOFF van’t Hoff ideal solubility equation. This is
the default.
ONE Missing binary solubilities set to 1.0 (i.e.,
all unspecified solids completely soluble).
FREE If a solvent k is missing binary solubility
data for a solute, the solvent is ignored in
the solubility calculation. That is, the sol-
vent mole fractions are normalized to a
k-free basis.
SOLUTE Specifies the solutes i,j,k... in the system.
SOLDATA This statement supplies the molar solubility of a solute i
in a mixture of i and solvent l, as a function of tempera-
ture according to the following equations:
ln (x il) = c1 + c2 ⁄ T + c3lnT
The solubility of i in a multicomponent stream is given as:
NOC
ln(xi,mix) =
∑ xl ln(xi,l)
l=1
l≠i
The temperature units (tunit) may only be given in Kelvin or

degrees Rankine.
Note: When the SOLDATA method is used for calculating the solid-liquid
equilibrium K-values, the KVALUE(SLE) statement must be utilized. The
SOLUTE and SOLDATA statements must follow the KVALUE(SLE) state-
ment. The SOLDATA statement supplies values used for equilibrium
calculations.
SIMSCI Component and Thermodynamic Data Input Manual USER-SUPPLIED SOLUBILITY

Examples 2.7.2.1: Use the SOLDATA method and supplied solubility data, for a system
containing p-xylene. Binary interaction data not supplied via SOLDATA state-
ments are retrieved from the van’t Hoff method by the selection of the
FILL=VANTHOFF option.
TITLE PROJECT=MANUAL,PROB=SOLDATA
PRINT INPUT=ALL
COMP DATA
LIBID 1,TOLU/2,PXYLENE/3,MXYLENE/4,OXYLENE/5,EBZN/ &
6,ETLN/7,C3, BANK=SIMSCI
ATTR COMP=2, PSD(MIC)=0., 10., 25., 50., 75., 100., &
250., 500., 1000., 5000., 10000.
THERMO DATA
METHOD SYSTEM=IDEAL, KVALUE(SLE)=SOLDATA, TRANSPORT=PURE
KVALUE(SLE) FILL=VANTHOFF
SOLUTE 2
SOLDATA 2,1,-0.6,0.02,0.01
...
2.7.2.2: For the same problem, use SRK for VLE calculations and set all miss-
ing binary interaction data for SLE calculations equal to 1.0.
...
THERMO
METHOD SYSTEM=SRK, &
KVALUE(SLE)=SOLDATA, TRANSPORT=PURE
KVALUE(SLE)FILL=ONE
STREAM
...
USER-SUPPLIED SOLUBILITY SIMSCI Component and Thermodynamic Data Input Manual

2.8 Transport and Special
Properties
The program provides a number of methods for calculating transport proper-
ties, and various stream properties such as kinematic viscosities, cloud and
flash point temperatures and sulfur content.

February 1997 Transport and Special Properties 363
2.8.1 TRANSPORT PROPERTIES
Typical
Usage
...
COMPONENT DATA
LIBID 1, C3/2, IC4/3, NC4
THERMODYNAMIC DATA
METHOD SYSTEM=SRK, TRANSPORT=PURE
STREAM DATA
...
General The TRANSPORT keyword is used to provide transport properties, including

Information liquid and vapor viscosities, liquid and vapor thermal conductivities, and liquid
surface tension values. Liquid diffusivities may be computed by selecting the
DIFFUSIVITY(L) keyword.
Table 2.8.1-1
Attributes of the TRANSPORT Methods
Properties predicted by the PURE and PETRO methods

Liquid/vapor viscosities Liquid/vapor thermal conductivities
Liquid surface tensions
Properties predicted by the SIMSCI and API methods

Liquid viscosities
Properties predicted by the TRAPP method

Liquid/vapor viscosities Liquid/vapor thermal conductivities
Properties predicted by the TACITE method

Liquid viscosities Liquid/vapor thermal conductivities
Liquid viscosities

Varies with method and
property; see the PRO/II
Reference Manual for more
information.
TRANSPORT PROPERTIES SIMSCI Component and Thermodynamic Data Input Manual

364 Transport and Special Properties February 1997
Description
METHOD ...,
TRANSPORT=NONE or TRANSPORT=PURE or PETRO or TRAPP or
TACITE or U1 or U2 ... or U5, DIFFUSIVITY(L)=NONE or
DIFFUSIVITY(L)=WILKE or DIFDATA,{VISCOSITY(VL)=NONE or
VISCOSITY(VL)=PURE or PETRO or TRAPP or U1 or U2 or ...U5,
CONDUCTIVITY(VL)=NONE or CONDUCTIVITY(VL)=PURE or
PETRO or TRAPP or U1 or U2 or ... U5, SURFACE(L)=NONE or
SURFACE(L)=PURE or PETRO or PARACHOR or U1 or U2 ... or U5}
or
VISCOSITY(VL)=NONE or VISCOSITY(VL)=PURE or
PETRO or TRAPP or U1 or U2 ... or U5 or VISCOSITY(V)=PURE or
PETRO or TRAPP or U1 or U2 ... or U5 or API and/or VISCOS-
ITY(L)=PURE or PETRO or TRAPP or KVIS or LBC or U1 or U2 ... or U5 or
SIMSCI or API
and/or
CONDUCTIVITY(VL)=NONE or
CONDUCTIVITY(VL or V and/or L)=PURE or
PETROor TRAPP or U1 or U2 ... or U5,
and/or
SURFACE(L)=NONE or SURFACE(L)=PURE or
PETRO or PARACHOR or U1 or U2 ... or U5,
and/or
DIFFUSIVITY(L)=NONE or
DIFFUSIVITY(L)=WILKE or DIFDATA
TRANSPORT This keyword selects the method used for calculation of
transport properties including liquid and vapor viscosities,
liquid and vapor thermal conductivities and liquid surface
tension values. If the TRANSPORT keyword is absent,
the default is that no transport method is selected. If the
TRANSPORT keyword is present, the available options are:
PURE This option applies simple mixing rules to
the temperature-dependent pure compo-
nent values available in the selected data-
banks to calculate mixture transport
properties. Saturation values are used
and no pressure corrections apply. This
method is the default if only the TRANS-
PORT keyword is present.
PETRO This option uses predictive correlations
that apply to bulk hydrocarbon mixtures.
Pressure corrections apply.
SIMSCI Component and Thermodynamic Data Input Manual TRANSPORT PROPERTIES

TRAPP This option uses a one fluid conformal
TRAPP model to calculate vapor and liq-
uid viscosities and thermal conductivities
for hydrocarbons. The PETRO method is
used to calculate surface tension.
TACITE This option uses the Lohrenz-Bray-Clark
(LBC) liquid viscosity method, the TRAPP
conductivity methods, and the
PARACHOR surface tension method.
U1-U5 This option selects one of the up to 5
user-defined subroutines that are avail-
able to compute transport properties.
VISCOSITY This keyword requests the calculation of vapor and liquid
(VL or V and/or L) viscosities. The options available with this keyword are:
banks to calculate mixture transport
and no pressure corrections apply. This
option is available for both vapor and liq-
uid viscosity calculations.
Pressure corrections apply. This option is
available for both vapor and liquid viscos-
ity calculations.
solution model to calculate vapor and liquid
viscosities.
KVIS This option calculates the viscosity from
the values of the kinematic viscosity and
the density. For purposes of this calcula-
tion, the density is computed with the API
method. In order to use this option, a KVIS
method must be declared on the METHOD
statement. This option is only available with
the VISCOSITY(L) keyword.
LBC This is the Lohrenz-Bray-Clark prediction
method for calculating liquid viscosities.
This option is available for both vapor
and liquid viscosity calculations.

SIMSCI This option uses SimSci developed liquid
viscosity values. This was known as the
Twu method in PROCESS. This option is
available only with the VISCOSITY(L)
keyword.
API This option uses liquid viscosities from
the API Technical Data Book. This option
is available only with the VISCOSITY(L)
keyword.
CONDUCTIVITY This keyword requests the calculation of vapor and liquid
(VL or V and/or L) thermal conductivities. The options available with this key-
word are:
banks to calculate mixture thermal
conductivity properties. Saturation values
are used, and no pressure corrections ap-
ply. This option is available for both vapor
and liquid conductivity calculations.
Pressure corrections apply. This option is
available for both vapor and liquid con-
ductivity calculations.
solution model to calculate vapor and liquid
conductivities.
This option is available for both vapor
and liquid thermal conductivity
calculations.
SURFACE(L) This keyword selects the calculation method for liquid sur-
face tensions. Options available are:
banks to calculate mixture viscosity
and no pressure corrections apply.
Pressure corrections apply.
PARACHOR This option uses the PARACHOR predic-
tion method.

DIFFUSIVITY(L) This keyword selects the diffusivity calculation method
and/or provides diffusivity data. If the DIFFUSIVITY(L)
keyword is absent, the default is that no diffusivity
method is selected. If the DIFFUSIVITY(L) keyword is pre-
sent, the Wilke-Chang correlation (WILKE) is the default.
The other option is DIFDATA, which is selected when
user-supplied data only are to be used.
Note: The TRANSPORT, VISCOSITY, CONDUCTIVITY, SURFACE and
DIFFUSIVITY statements are usually optional but are required when certain
features or unit operations are used.
Diffusivity Data
DIFFUSIVITY(L)
DIFDATA(tunit) i,j,c1,c2,c3/ ...
DIFFUSIVITY(L) The DIFFUSIVITY statement signifies that diffusivity data
is being supplied by the user.
DIFDATA This statement supplies the diffusivity of a solute i in a
mixture of i and j. Diffusivity is a measure of the rate at
which a solute diffuses through a given area in a given
time period under a concentration gradient. The dimen-
sions of diffusivity are always in m2/sec. The diffusivity is
given as a function of temperature according to the follow-
ing equation:
ln Di,j = c1 + c2 / T + c3 ln T
where T is in absolute units (K or R).

Note: The program currently allows for the calculation of liquid diffusivities
only when using a KVALUE(SLE) method. The DIFDATA statements may
follow the DIFFUSIVITY(L) statement.
User-supplied Viscosity, Conductivity, and Surface

Tension Data (optional)
VISCOSITY
CONDUCTIVITY
SURFACE
UDATA i,value/...
UDATA This statement supplies method-specific data that will be
used by the user-added subroutine for the calculation of
viscosity, conductivity, or surface tension values. See the
PRO/II User-added Subroutines User’s Manual for more
information.

Method-Specific Pure Component Properties (Section B28)
VISCOSITY
CONDUCTIVITY
SURFACE
...
Note: These required pure component properties are all temperature de-
pendent and may not be supplied in the Thermodynamic Data Category.
They may only be supplied globally in the Component Data Category. See
Section A17, Component Properties, for details on format and entry.
The following data may be supplied in the Thermodynamic Data Category of
input:
PARACHOR i,value/...
PENELOUX(volunit) i,value/...
Examples 2.8.1.1: In this example, an assay stream is modeled using Braun K10 K-val-
ues and Johnson-Grayson enthalpy values.
TITLE PROBLEM=TRANSPORT
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,ETHANE/2,PROPANE/3,IBUTANE/4,BUTANE/ &
5,PENTANE
TBPCUTS 115,300,6/400,10/650,8/800,4/1500,6
THERMODYNAMIC DATA
METHOD KVALUE(VLE)=BK10,ENTH(V)=JG,ENTH(L)=JG, &
ENTR(V)=CP,ENTR(L)=CP,DENS(V)=IDEA, &
DENS(L)=API,TRANS=PETRO
STRUCTURE DATA
SOURCE NAME=1,
TEMP=375,PRES=300,PHASE=M,RATE(LV)=3125, &
ASSAY=LV
D86 STREAM=1,PRES(MMHG)=760,TEMP=F, &
DATA=8,135/25,210/43,370/67,565/75,665/82,800/92,990
API STREAM=1,AVG=45.37, &
DATA=11.6,80.01/21.6,62.9/41.7,50.6/61.9,38.2/83.8,27.5
MW STREAM=1,AVG=162.9, &
DATA=24.2,99.5/40.5,135/55,184.7/74.8,334.8/100,789
LIGHT STREAM=1,PERCENT(W)=10.4, &
COMP(M)=1,0.1/2,1.4/3,0.65/4,3.15/5,5.1,NORMALIZE

END

2.8.1.2: Use the van’t Hoff method for a system containing p-xylene. Note that
the WILKE method is used to calculate the p-xylene diffusivity.
TITLE PROB=DIFFUSIVITY
COMPONENT DATA
LIBID 1,H2O/2,PXYLENE/3,ETHANE, BANK=SIMSCI
ATTR COMP=2, PSD(MIC)=0., 50., 200., 1000., 5000.
THERMO
METHOD SYSTEM(VLE)=SRKM, &
KVALUE(SLE)=VANTHOFF, TRANSPORT=PURE, &
DIFFUSIVITY(L)=WILKE
...

2.8.2 SPECIAL PROPERTIES
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=LKP, CLOUD=INDEX
STREAM DATA
...
General The program provides numerous methods to compute special stream refinery
Information properties. These properties include KVIS which calculates liquid kinematic vis-
cosities, CLOUD and FLPT (cloud and flash point temperatures respectively),
and SULF (sulfur content). Descriptions of all the stream refinery special prop-
erties available are given in Table 2.8.2-1
Table 2.8.2-1: Keywords for

Special Stream Refinery Properties
Keyword Property
KVIS Kinematic viscosity
POUR Pour point temperature
CLOU Cloud point temperature
FREE Freeze point temperature
CFPP Cold filter plug point
FLPT Flash point temperature
RON Research octane number
MON Motor octane number
CETA Cetane index
CETN Cetane number
REFR Refractive index
ANIL Aniline point
AROM Aromatics content
WTAR Weight aromatic content
NAPH Naphthene content
WTNA Weight naphthenic content
PARA Paraffin content
WTPA Weight paraffinic content
NPHL Naphthalene content
H2 Hydrogen content
CARB Carbon content
CHRA Carbon-hydrogen ratio
SMOK Smoke point
LUMI Luminometer number
SIMSCI Component and Thermodynamic Data Input Manual SPECIAL PROPERTIES

Table 2.8.2-1: Keywords for
Special Stream Refinery Properties, continued
Keyword Property
SULF Sulfur content
MERC Mercaptan content
ASUL Aliphatic sulfur content
NITR Nitrogen content
OXYG Oxygen content
CCR Conradson carbon residue
NICK Nickel content
VANA Vanadium content
IRON Iron content
ASPH Asphaltene content
PHEN Phenol content
ANEU Neutralize number
BROM Bromine number
MEAB Mean average boiling point
CABP Cubic average boiling point
MOAB Molal average boiling point
NHV Net heating value
WAX Wax content
ASH Ash content
NOAC Noack volatility
SOFT Softening point
PEN Penetration index
SPROP User-defined special property

Description
For all stream refinery properties, the general METHOD statement is:
METHOD
..., property(qualifier)=method, {REFPROP=SIMSCI}
The appropriate qualifier and method for each property are given in Table 2.8.2-2.
SPECIAL PROPERTIES SIMSCI Component and Thermodynamic Data Input Manual

Table 2.8.2-2:
Special Refinery Property Entries for the METHOD Statement
property qualifier method

KVIS M or WT or LV INDEX or SIMSCI
POUR M or WT or LV INDEX
CLOU M or WT or LV INDEX or SIMSCI
FREE M or WT or LV INDEX or SUM
CFPP M or WT or LV INDEX
FLPT M or WT or LV INDEX or NELSON or
API
RON C or L, M or WT or LV INDEX or SUM
MON C or L, M or WT or LV INDEX or SUM
CETA M or WT or LV API
CETN M or WT or LV INDEX or SUM
REFR C20 or C70, M or WT INDEX or SUM
or LV
ANIL M or WT or LV SUM
AROM TOTA or RING, INDEX or SUM
M or WT or LV
WTAR - SUM
NAPH M or WT or LV INDEX or SUM
WTNA - SUM
PARA M or WT or LV INDEX or SUM
WTPA - SUM
NPHL WT or LV SUM
H2 WT INDEX or SUM
CARB WT INDEX or SUM
CHRA WT INDEX or SUM
SMOK M or WT or LV INDEX or SUM
LUMI WT INDEX or SUM or
D1740
SULF M or WT or LV INDEX or SUM
MERC WT SUM
ASUL WT SUM
NITR TOTA or BASI or INDEX or SUM
NONB, WT
OXYG WT INDEX or SUM
CCR M or WT or LV INDEX or SUM
NICK WT INDEX or SUM
VANA WT INDEX or SUM
IRON WT SUM
ASPH C5 or C7, WT INDEX or SUM
PHEN WT SUM
ANEU WT or LV SUM
BROM WT or LV SUM
MEAB - API
CABP - API

Table 2.8.2-2:
Special Refinery Property Entries for the METHOD Statement
property qualifier method

MOAB - API
NHV - API
WAX WT INDEX or SUM
ASH WT INDEX or SUM
NOAC WT INDEX or SUM
SOFT WT or LV SUM
PEN M or WT or LV INDEX or SUM
SPROP i, M or WT or LV INDEX or SUM
Note: The Luminometer number (LUMI) is calculated from the Smoke
Point (SMOK) for the D1740 method only. Therefore the SMOK entry must
be provided on the METHOD statement and data supplied if the LUMI
property is required when the D1740 method is selected. Otherwise, the
LUMI number will be reported as missing.
For example, when specifying the SIMSCI mixing method for KVIS using the
default liquid volume basis, the METHOD statement becomes:
METHOD
..., KVIS=SIMSCI, ...
When specifying the INDEX mixing method for research octane number (RON)
and using the default weight basis, the METHOD statement becomes:
METHOD
..., RON(L, WT)=INDEX, ...
REFPROP This keyword is used to supply the default methods for

calculating special stream refinery properties. The SIM-
SCI option is used to specify the PRO/II v3.3 calculation
methods and PRO/II v3.3 properties. These properties
are KVIS, CLOU, POUR, FLPT, SULF, and CETA.
The available mixing methods for special refinery properties are described
below:
INDEX This mixing method sums the individual compo-
nent indices on a weight or molar or liquid
volume basis. The individual component index
is calculated from the property itself using the
following relationship:
(1)
 1.0 
log10 (INDEX) =   log10 (VALUE) + CONSTANT
 GAMMA 
The value of the CONSTANT for a particular

property is calculated from the values supplied
at a reference point (GAMMA, REFINDEX, RE-
FVALUE) given using the data statement (see
below for a description of these keywords).

SUM This mixing method sums the actual individual
component property values.
SIMSCI This mixing rule is available for the cloud point
(CLOU) and kinematic viscosity (KVIS) meth-
ods only. This mixing method sums the compo-
nent property index values. However, a
different formula than the one shown in equa-
tion (1) is used to convert to data values to indi-
ces. For CLOU, the conversion equation is:
(2)
GAMMA (CPF + 460.0)
(INDEX) =
exp(6.39693 − 9.21034∗GAMMA)
For CLOU, GAMMA defaults to a value of 0.05.
For KVIS, the conversion equation is:

(3)
2
INDEX = 72.0509 − 22.1322ln(KVIS) + 4.35618 ln(KVIS) −



3 4
0.458592 ln(KVIS) + 0.0184378 ln(KVIS)
   
NELSON The Nelson method is an alternate method

used to calculate the flash point temperature.
API The FLPT, CETA, MEAB, CABP, MOAB, and
NHV properties may all be calculated using
methods based on the API Technical Data
Book.
D1740 The LUMI property may be calculated using the
ASTM D1740 method. The Luminometer num-
ber (LUMI) is calculated from the Smoke Point
(SMOK) for the D1740 method only. Therefore
the SMOK entry must be provided on the
METHOD statement and data supplied if the
LUMI property is required when the D1740
method is selected. Otherwise, the LUMI num-
ber will be reported as missing.
Special Property Methods Data

property(qualifier) {GAMMA=value, REFINDEX=value,
REFVALUE(unit)=value},
DATA(unit) i,datvalue/...
For KVIS only:
KVIS(M or WT or LV) {GAMMA=value, REFINDEX=value,
REFVALUE(kvisunit)=value,}
DATA(tunit, kvisunit) t1, t2, /i, p1, p2, /...

The entries and qualifiers for each special refinery property are given in Table
2.8.2-3.
Table 2.8.2-3: Special Refinery Property Data Entries
property qualifier1 unit ncfill ncblend

KVIS M or WT or LV kvis-unit SIMSCI or MISS or ZERO
ZERO or or EXCL
NOFILL or API
POUR M or WT or LV temp API or ZERO or MISS or ZERO
NOFILL or EXCL
CLOU M or WT or LV temp ZERO or NOFILL MISS or ZERO
or EXCL
FREE M or WT or LV temp ZERO or NOFILL MISS or ZERO
or EXCL
CFPP M or WT or LV temp ZERO or NOFILL MISS or ZERO
or EXCL
FLPT M or WT or LV temp ZERO or NOFILL MISS or ZERO
or EXCL
RON C or L, M or WT - ZERO or NOFILL MISS or ZERO
or LV or EXCL
MON C or L, M or WT - ZERO or NOFILL MISS or ZERO
or LV or EXCL
CETA - No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
CETN M or WT or LV - ZERO or NOFILL MISS or ZERO
or EXCL
REFR C20 or C70, M or - ZERO or MISS or ZERO
WT or LV NOFILL or API or EXCL
ANIL M or WT or LV No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
AROM TOTA or RING, - ZERO or NOFILL MISS or ZERO
M or WT or LV, or EXCL
frac
1

Table 2.8.2-3: Special Refinery Property Data Entries , continued

WTAR - No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
NAPH M or WT or LV, - ZERO or NOFILL MISS or ZERO
frac or EXCL
WTNA - No GAMMA, ZERO or NOFILL MISS or ZERO

REFI, or or EXCL
REFV entries
allowed
PARA M or WT or LV, - ZERO or NOFILL MISS or ZERO
frac or EXCL
WTPA - No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
NPHL M or WT or LV, No GAMMA, ZERO or NOFILL MISS or ZERO
frac REFI, or or EXCL
REFV entries
allowed
H2 WT, frac - SIMSCI or ZERO MISS or ZERO
or NOFILL or EXCL
CARB WT, frac - SIMSCI or ZERO MISS or ZERO
or NOFILL or EXCL
CHRA WT - SIMSCI or ZERO MISS or ZERO
or NOFILL or EXCL
SMOK M or WT or LV - NELSON or MISS or ZERO
ZERO or SIMSCI or EXCL
or NOFILL
LUMI M or WT or LV No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
SULF M or WT or LV, - ZERO or NOFILL MISS or ZERO
frac or EXCL
MERC WT, frac No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
ASUL WT No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
1

Table 2.8.2-3: Special Refinery Property Data Entries , continued

NITR TOTA or BASI or - ZERO or NOFILL MISS or ZERO
NONB, WT, frac or EXCL
OXYG WT, frac - ZERO or NOFILL MISS or ZERO
or EXCL
CCR M or WT or LV, - ZERO or NOFILL MISS or ZERO
frac or EXCL
NICK WT, frac - - ZERO or NOFILL MISS or ZERO
or EXCL
VANA WT, frac - ZERO or NOFILL MISS or ZERO
or EXCL
IRON WT No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
ASPH C5 or C7, WT, - ZERO or NOFILL MISS or ZERO
frac or EXCL
PHEN WT No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
ANEU WT or LV No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
BROM WT or LV No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
WAX WT, frac - ZERO or NOFILL MISS or ZERO
or EXCL
ASH WT, frac - ZERO or NOFILL MISS or ZERO
or EXCL
SOFT WT or LV No GAMMA, ZERO or NOFILL MISS or ZERO
REFI, or or EXCL
REFV entries
allowed
PEN M or WT or LV - ZERO or NOFILL MISS or ZERO
or EXCL
1
Note: For the properties NOAC, MEAB, CABP, MOAB, and NHV no individual component data entries are possible.
Therefore these properties do not require a special methods data statement.
Note: The program provides default values for GAMMA, REFINDEX, and RE-
FVALUE for properties CLOU, POUR, FLSH, and KVIS only. These default val-
ues are given in Table 2.8.2-4.

Table 2.8.2-4: Default GAMMA, REFI, and REFV values for
CLOU, POUR, FLSH, KVIS
property GAMMA REFINDEX REFVALUE

CLOU 0.05 10000 333.15 (degrees K)
POUR 0.08 10000 333.15 (degrees K)
FLSH -0.06 10000 255.372 (degrees K)
KVIS -3.5 71.5 1.0 (centistoke)
For user-defined special refinery properties, the data statement is:

SPROP(M or WT or LV, frac, i) {GAMMA=value, REFINDEX=value,
REFVALUE=value, NAME=text}
DATA i,datvalue/...
SPROP The user-defined special refinery property may be sup-
plied on a molar, weight, or liquid volume basis.
i This integer value must be supplied and may
be any number between 1 and 9999. The total
number of SPROPs defined in any given prob-
lem must be less than or equal to 60.
NAME This entry is valid only for the SPROP statement and is
used to supply a descriptive name for the user-defined
special stream property. It may contain up to 24 alphanu-
meric characters including embedded blanks, but exclud-
ing delimiters. It serves only to identify the user-defined
stream property in the stream summary, and does not
have to be unique.
The following keyword descriptions apply to all the property data statements
outlined in Table 2.8.2-3:
REFINDEX, stream mixing method is chosen on the METHOD state-
REFVALUE ment. These entries are used to determine the inter-rela-
tionship between a property value and its corresponding
index value. The equations used to convert from data
value to index depends on the property. These equations
(1-3) are given on pages 2.8-11 and 2.8-12.
NCFILL Estimates refinery properties for narrow cuts generated
from assay streams or PETRO components. For all
special refinery properties except NOAC, MEAB, CABP,
MOAB, and NHV, properties for narrow cuts may be esti-
mated using the ZERO or NOFILL options.
ZERO Any missing data is set to 0.0.
NOFILL Any missing data is flagged with a warning mes-
sage before being set to 0.0.

SIMSCI This fill option is available for KVIS, SMOK, H2,
CARB, CHRA property methods. For KVIS, the
Twu method is used to fill in missing data. For
H2 and CARB, the missing data are estimated
from the carbon-hydrogen ratio. For CHRA, the
missing data are estimated from the Twu corre-
lation for the number of carbon and hydrogen
atoms.
NELSON This fill option is available for the SMOK
method.
API This fill option is available for KVIS, POUR,
REFR methods.
NCBLEND There are three options for filling in missing data when
assay streams are blended. For all special refinery prop-
erties except NOAC, MEAB, CABP, MOAB, and NHV, the
fill options for blending streams are ZERO, EXCLUDE,
and MISSING.
ZERO Missing property data for narrow assay cuts is
set to 0.0
EXCLUDEThe narrow cuts in the assay with no data are
excluded from the blend when calculating the
blended narrow cut property.
MISSING The blended narrow cut property data is set to
missing if any narrow cut in the blend has miss-
ing data.
DATA, These entries are used to provide data or index values
INDEX for stream special properties on a component basis. The
unit qualifier on the DATA entry need not be consistent
with property qualified on the REFVALUE keyword. The
‘‘kvisunit’’ qualifier for kinematic viscosity may be either
CST (centistokes), IN/S (inch per second), or ST
(stokes). If the unit qualifier is not given, the property unit
defaults to input units based on the special property
units. A data and an index entry cannot be given for the
same component. The data and index values are related
by the equations (1), (2) and (3) above.
t1, t2 These are the temperatures at which kinetic vis-
cosity data and/or index values will be supplied.
The tunit qualifier applies to t1 and t2 for tempera-
tures. A maximum of two temperatures may be en-
tered. If t2 is not given, it is set equal to t1. t1 and t2
must be the same for entries on the DATA and IN-
DEX keywords in the same KVIS statement.
i This number provides the component id number.

p1, p2 These entries provide the kinematic viscosity
data or index values at temperatures t1 and t2.
If only one temperature (t1) is given, p2 entries
are not allowed and are set internally equal to
p1.
Most of the special properties shown in Table 2.8.2-3 may be defined on a mo-
lar (M) or weight (WT) or liquid volume (LV) basis.
The following section describes the other unique qualifiers available for RON,
MON, AROM, NITR, ASPH, and REFR:
For RON and MON:
L Leaded -- 3 ml of lead tetraethyl added.
C Unleaded.
For AROM:
TOTA Total aromatic content.
RING Aromatic ring content.
For NITR:
TOTA Total nitrogen content.
BASIC Basic nitrogen content.
NONB Non-basic content.
For ASPH:
C5 Measurements taken using a pentane-based
solvent.
C7 Measurements taken using a heptane-based
solvent.
For REFR:
C20 Measurements taken at 20°C.
C70 Measurements taken at 70°C.

Example 2.8.2.1: Model an assay stream at 375 F and 300 psia. Use the SIMSCI fill
methods for KVIS, CHRA, H2, and CARB. Use the NELSON fill method for
SMOK, and the API fill method for POUR and REFR.
TITLE PROB=SPECIAL
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,H2O/2,C2/3,C3/4,IC4/5,NC4/6,PENTANE
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM, KVIS=INDEX, POUR=INDEX, CHRA=SUM, &
CARB=SUM, REFR=SUM, H2=SUM, SMOK=SUM
KVIS NCFILL=SIMSCI
POUR NCFILL=API
REFR NCFILL=API
SMOK NCFILL=NELSON
CARB NCFILL=SIMSCI
H2 NCFILL=SIMSCI
CHRA NCFILL=SIMSCI
STRUCTURE DATA
SOURCE NAME=1, TEMP=375,PRES=300, ASSAY=LV,
RATE(LV)=3125
API STRM=1, DATA=11.6,80.01/21.6,62.9/41.7,50.6/ &
61.9,38.2/83.8,27.5,AVG=45.37
LIGHT STRM=1, PERC(LV)=10.4,COMP(LV)=2,0.1/1.4/&
0.65/3.15/5.0,NORM
D86 STRM=1, DATA=8,135/25,210/43,370/67,565/&
75,665/82,800/92,990

END

2.9 Method-specific Pure
Component Data
The calculation of thermodynamic properties requires various pure component
data, e.g., critical temperature and pressure and liquid molar volume. The com-
ponent data statements required for each thermodynamic generator are out-
lined in this section. Data are normally found in the libraries or supplied in the
Component Data Category. Supplying data in the Thermodynamic Data Cate-
gory allows for the user to override pure component data within each individual
method set.

February 1997 Method-specific Pure Component Data 383
2.9.1 METHOD-SPECIFIC PURE COMPONENT DATA
Typical
Usage
...
COMPONENT DATA
THERMODYNAMIC DATA
METHOD SYSTEM=SRK
KVALUE
TC 1,373
STREAM DATA
...
General The calculation of thermodynamic properties requires various pure component

Information property data. The exact property data required depend on the thermodynamic
methods that are selected. For example, the Soave modified Redlich-Kwong
equation of state requires pure component critical temperatures, pressures
and acentric factors, but not normal boiling points. Components chosen from
the SimSci library or characterized from assay data normally contain all
the component data required. Non-library components must be given all the
user-supplied pure component property data required for the thermodynamic
method(s) selected.
Data are normally found in the libraries or supplied in the Component Data
Category. Supplying data in the Thermodynamic Data Category allows for the
user to override pure component data within each individual method set.

Description
METHOD ..., property=method, ...
property
data(unit) i,value/j,value/...
property This selects the thermodynamic property for which data
are to be supplied. For example, this property could be
the vapor density (DENSITY(V)). The calculation method
could be the Soave modified Redlich-Kwong equation of
state (SRK).
data This statement is used for inputting the data for the prop-
erty method selected. Any data supplied here are used in
preference to data supplied elsewhere or retrieved from
data-banks. The hierarchy of data selection is discussed
later on in this section. The keywords allowed for this en-
try appear on the following page.
METHOD-SPECIFIC PURE COMPONENT DATA SIMSCI Component and Thermodynamic Data Input Manual
384 Method-specific Pure Component Data February 1997
Note: Data statements must appear immediately after a property statement.
The data statement, property statement and method statement must all refer
to the same property and method. Except for the K-value property, the val-
ues supplied on the data statement apply only to that property method calcu-
lation. They do not act as default values for any other property calculations.
However, if values are supplied on the data statement only for the K-value
property, these values act as defaults for other property calculations using
the same method.
The pure component data required for each generator are given in Table 2.9-1-1.
Only temperature independent data may be given in the Thermodynamic Data
Category. See Section A16, Solid Component Properties and Section A17, Com-
ponent Properties, for further details on format and definition of these data entries.
Hierarchy
The hierarchy that governs the use of pure component data is:
1. Any method-specific data supplied on the data statements for each prop-
erty in each method set.
2. Applicable default values supplied on data statements following a KVALUE
statement in the same method set.
3. Data supplied in the COMPONENT DATA statement.
4. Data stored in the component libraries as selected using the BANK option.
If data are still missing after steps 1-4 are completed, an error message is
printed and the program is terminated after input processing is completed.
SIMSCI Component and Thermodynamic Data Input Manual METHOD-SPECIFIC PURE COMPONENT DATA
Table 2.9.1-1 Required Pure Component Data For Property Generators
SP-
Method Tc Pc ω MV Vc Zc Zra vdW DM Rad NBP SP η µ κ σ Data GR VP H0 Hvap Hliq ρ
or
API
IDEAL C C C C
GS X X X X X C C
CS X X X X X C C
IGS X X X X X C C
GSE X X X X X C C
CSE X X X X X C C
CP X X X C C C C
BK10 X X X X C
JG X X X C
LK X X X C C
API C C C C
RACKETT X X X X C
COSTALD X X C
LIBRARY C
SP-
or
API
SRK, SRKKD, SRKH X X X C C

SRKP, SRKM, SRKS X X X C C
PR, PRH, PRP, PRM X X X C C
UNIWAALS X X X C C
BWRS X X X C C
HEXAMER X X X C C
SP-
or
API
NRTL C C C C C
UNIQUAC, UNQ4 C C C C C C
UNIFAC C C C C C C
UFT1/2/3 C C C C C C
UNFV C C C C C
WILSON X C C C C C
VANLAAR C C C C C
MARGULES C C C C C
REGULAR C C C C C C C
FLORY C X C C C C C
HOCV X X X X C
TVIRIAL X X C
Table 2.9.1-1, cont’d. Required Pure Component Data For Property Generators
Special Packages
SP-
or
API
ALCOHOL C C C C C C
GLYCOL C C
SOUR C C
GPSWATER C C
AMINE C C
U1-U15 C
Additional Thermodynamic Generators
SP-
or
API
VANTHOFF C
SOLDATA C
VISCOSITY X C
CONDUCT X C
SURFACE X C
Table 2.9.1-1 Legend

Legend Keyword Description Legend Keyword Description
Tc TC Critical temperature κ CONDUCTIVITY Thermal conductivity
Pc PC Critical pressure σ SURFACE Surface tension
ω ACENTRIC Acentric factor ρ DENSITY(L) Liquid density
MV MOLVOL Liquid molar volume Data DATA or Special property data/index values
Vc VC Critical volume INDEX
Zc ZC Critical compressibility factor X The user may supply these data
Zra RACKETT Rackett parameter either globally in the Component
vdW VANDERWAALS van der Waals area and volume Data Category or locally for a
DM DIPOLE Dipole moment given method set in the Thermo-
Rad RADIUS Radius of gyration dynamic Data Category.
NBP NBP Normal boiling point (temperature)
C The user may supply these data
SP SOLUPARA Hildebrand solubility parameter
only in the Component Data Category.
Ho ENTHALPY(V) Ideal vapor enthalpy
Hvap LATENT Latent heat of vaporization A The user may supply these data or
Hliq ENTHALPY(L) Saturated liquid enthalpies index values either globally in the
VP VP Vapor pressure Component Data or Stream Data
SpGr SPGR Specific gravity Categories or locally in the Thermo-
API API API gravity dynamic Data Category for a given
η ETA Truncated virial equation coefficients method set.
µ VISCOSITY Viscosity
SIMSCI Component and Thermodynamic Data Input Manual METHOD-SPECIFIC PURE COMPONENT DATA
Examples 2.9.1: Using SRKM, model a 50/50 mix of normal butane and normal hexane
at 100 psia and 100 F. Input critical temperature data for calculation of vapor
densities for components propane and n-butane. Note that the critical tempera-
tures supplied on the TC statement apply only to the vapor density calcula-
tions. They do not act as default values for any other property calculations.
TITLE PROB=COMPDATA
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,NC4/2,NC6
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM
DENSITY(V)
TC(K) 1,373.15/2,401.6
STRUCTURE DATA
COMP=50/50

END
2.9.2: Using the same problem as above, supply the cloud point index for com-
ponent 1 and the cloud point temperature for component 2.
TITLE PROB=COMPDATA
FCODE PIPE=BBM
DIMENSION ENGLISH
COMPONENT DATA
LIBID 1,NC4/2,NC6
THERMODYNAMIC DATA
METHOD SYSTEM=SRKM,CLOUD=SIMSCI
DENSITY(V)
TC(K) 1,373.15/2,401.6
CLOU
INDEX 1,20
DATA 2,50
STRUCTURE DATA
COMP=50/50

END
Index
electrolyte applications 169
A environmental applications 175
Acentric factor 98, 102, 387 examples 175
Alcohol data package 173, 328 gas processing 165
binary interaction data 330, 332 glycol dehydration systems 169
binary interaction databank pairs 336 high pressure crude systems 166
components in databank 334 light hydrocarbon systems 170
examples 337 low pressure crude systems 166
input summary 329 natural gas systems 168
Poynting fugacity correction 330 non-hydrocarbon systems 172
properties calculated by 147, 329 non-ionic chemical applications 174
property generator required data 329, 335 petrochemical 170
suggested application ranges 329 refinery 165
thermodynamic method system 329 solid handling 175
thermodynamic property generator 329 solvent de-asphalting units 167
use in VLLE calculations 159, 329 sour water systems 169
vapor fugacity calculation 329 water handling systems 165
Alpha formulations 239 Assay stream data 86
data statement 240 curve fitting procedures 86
equations 241 distillation curve conversion 87
examples 242 examples 91
modified SRK and PR 229 output curve specifications 88
Peng-Robinson 222 Petroleum components 85
Soave-Redlich-Kwong 217 user-defined cut points 85
UNIWAALS 236 Associating equation of state 247
Amine data package 169, 349 application guidelines 247, 250
examples 352 examples 250
input summary 350 properties calculated by 247
properties calculated by 147, 350 property generator required data 247
property generator required data 350, 352 suggested application ranges 247
residence time correction 351 thermodynamic method system 248
suggested application ranges 350 thermodynamic property generator 248
thermodynamic method system 350 water handling methods 247, 249
thermodynamic property generator 350
use in VLLE calculations 159
API data book 87, 157 B
API gravity 97 - 98, 102, 387 Bank
API liquid density 204 See Component definition
application guidelines 204 Benedict-Webb-Rubin-Starling 243
examples 205 application guidelines 165, 168, 243
input summary 204 data statement 245, 248
properties calculated by 146, 204 examples 246
property generator required data 204 - 205 free water decanting 165
thermodynamic property generator 204 in gas processing simulations 165
Application guidelines 165 in natural gas simulations 168
alcohol dehydration systems 173 in petrochemical simulations 170
amine systems 169 properties calculated by 146, 244
aromatic systems 170 - 171 property generator required data 244, 246
carboxylic acid systems 175 suggested application ranges 244
chemical 174 thermodynamic method system 244
SIMSCI Component and Thermodynamic Data Input Manual Index

February 1997 389
thermodynamic property generator 244 properties calculated by 146, 188
water handling methods 165, 244 - 245 property generator required data 188 - 189
Binary interaction data 137 suggested application ranges 188
alcohol data package 330 thermodynamic method system 188
associating equation of state 248 thermodynamic property generator 188
azeotropic data for binaries 139 water handling methods 188
Benedict-Webb-Rubin-Starling 137, 245 Chemicals thermodynamic guidelines 174
data estimation 304, 306 Component data 1, 384
filling in missing data 304 general information 1
glycol data package 339 hierarchy of use in thermodynamic methods 385
glycol dehydration applications 169 non-library components 6
Hayden-O’Connell 138, 315 petroleum components 6
heat of mixing enthalpy correction 325 PRO/II component library 6
ideal basis 139 required for property generators 386
IDIMER 138, 322 solid components 6
infinite dilution activity coefficient 139 special refinery properties 4, 101
Lee-Kesler-Plöcker 138, 252 UNIFAC structural data 5-6
Margules 139, 292 Component definition 9
modified SRK and PR 229 alias names for output 10
modified UNIFAC 277 assign phases allowed, PHASE 13
mutual solubility 139 databank selection, BANK 10
natural gas thermodynamic applications 168 DIPPR bank 10
NRTL 139 library components, LIBID 10
Peng-Robinson 138, 222 non-library components, NONLIB 11
Redlich-Kister 138 petroleum fractions, PETRO 12
search criteria 162 PROCESS databank 10
Soave-Redlich-Kwong 138, 217 SimSci databanks 10
sour gas thermodynamic applications 168 user library 10
UNIFAC 269 Component library
UNIQUAC 139, 263 listed by name 17
UNIWAALS 236 selected most-common components 15
user-supplied solid solubility 361 Component properties 3, 6, 97
Van Laar 139, 288 data use hierarchy 100
Wilson 139, 283 examples 116
Braun K10, BK10 196 invariant properties and constants 3, 100
application guidelines 165 - 166, 196 missing data error messages 97, 100
examples 198 multi-property entries 104
free water decanting 165 See also Petroleum components
in gas processing simulations 165 property generator data filling 100
input summary 197 property generator required data 99
properties calculated by 146, 197 See also solid components
property generators required data 198 standard state formation properties 104
suggested application ranges 197 temperature correlation equations 109
thermodynamic method system 197 temperature dependent properties 108
thermodynamic property generator 197 temperature dependent special properties 5
water handling methods 165, 197 temperature tabular data 110
temperature-dependent properties 5
C van der Waals parameters 108
Cavett method 87 Component structural data (UNIFAC) 119
Cetane index 387 structure input from group tables 119
Chao-Seader 187 tabulated structural groups 121, 129
examples 189 user-defined structural groups 119
input summary 188 Conductivity, thermal 108
COSTALD liquid density 168, 170, 208
Index SIMSCI Component and Thermodynamic Data Input Manual

390 February 1997
application guidelines 208 infinite dilution data 304
examples 209 mutual solubility data 304
in natural gas simulations 168
input summary 208 F
properties calculated by 146, 208 Filling in missing interaction data 304
property generator required data 208 examples 306
thermodynamic property generator 208 input summary 305
Critical compressibility, ZC 98, 102, 387 properties required 304
Critical pressure, PC 98, 102, 387 Flash point 387
Critical temperature, TC 98, 102, 387 Flory-Huggins 299
Critical volume, VC 98, 102, 387 application guidelines 299
Crude unit thermodynamic guidelines 166 binary interaction data 301
Curl-Pitzer 194 data estimation, FILL 304
application guidelines 194 examples 303
examples 195 input summary 300
input summary 194 Poynting fugacity correction 301
properties calculated by 146, 194 properties calculated by 146, 300
property generator required data 194 - 195 property generator required data 300
thermodynamic property generator 194 thermodynamic method system 300
D use in VLLE calculations 159, 300
Density 137, 387 vapor fugacity calculation 300
alpha formulations 242 Free water decanting
thermodynamic methods available 146 in gas processing simulations 165
Diffusivity in refinery simulations 165
See Transport properties G
Dipole moment 98, 102, 387 Generalized correlation methods 181
DIPPR databank 10 API liquid density 204
Distillation - rigorous Braun K10 196
using multiple thermodynamic sets 154 Chao-Seader 187
COSTALD liquid density 208
E Curl-Pitzer 194
Electrolytes 169 Grayson-Streed 184
Enthalpy 137, 145, 148, 387 IDEAL and LIBRARY 181
alpha formulations 242 Johnson-Grayson 199
thermodynamic methods available 146 Lee-Kesler 201
Entropy 137, 145, 148 modified GS and CS 190
alpha formulations 242 Rackett liquid density 206
thermodynamic methods available 146 Glycol data package 169, 338
unit operations requiring 147 application guidelines 339
Equation of state methods 215 binary interaction data 339
Benedict-Webb-Rubin-Starling 243, 247 components in databank 341
Lee-Kesler-Plöcker 250 - 254 examples 342
Peng-Robinson 221 input summary 339
Soave-Redlich-Kwong 216 properties calculated by 147, 338
SRK and PR with modified mixing rules 226 property generator required data 338, 341
UNIWAALS 235 suggested application ranges 338
Estimating binary interaction parameters thermodynamic method system 339
azeotrope data 304 thermodynamic property generator 339
ideal data 304 use in VLLE calculations 159, 338
GPSA
sour water calculations 169

February 1997 391
water partial pressure 155 - 156 gamma 325
GPSWATER data package 346 input summary 324
density data calculations 347 Redlich-Kister 325
enthalpy data calculations 347 Heat of vaporization 102
entropy data calculations 347 Henry’s law gas solubility 307
examples 348 application guidelines 307
input summary 347 data statement 311
properties calculated by 147, 346 databanks 311
property generator required data 346, 348 example 312
suggested application ranges 346 input summary 148, 308
thermodynamic method system 347 property generator required data 308, 312
thermodynamic property generator 347 solute-solvent pairs 309
use in VLLE calculations 159 suggested application ranges 308
Grayson-Streed 184 thermodynamic property generator 308, 315
application guidelines 165 - 167, 171, 185 HOCV
examples 186, 192 See Hayden-O’Connell fugacity
in gas processing simulations 165
in petrochemical simulations 171 I
in refinery simulations 166 IDEAL and LIBRARY 181
input summary 185 application guidelines 171, 181
properties calculated by 146, 185 examples 183
property generator required data 185 - 186 in petrochemical simulations 171
suggested application ranges 185 input summary 182
thermodynamic method system 185 properties calculated by 146, 182
thermodynamic property generator 185 property generator required data 182
water handling methods 165, 185 suggested application ranges 182
Gross heating value, GHV 102 thermodynamic method system 182
Group interaction data 140 thermodynamic property generator 182
modified UNIFAC 277 Ideal enthalpy curve 97, 108
UNIFAC 140, 269 Ideal vapor enthalpy 98, 108, 387
UNIWAALS 140 IDIMER fugacity 320
application guidelines 321
H binary interaction data 322
Hayden-O’Connell fugacity 313 data statement 322
application guidelines 175, 313 examples 323
binary interaction data 315, 322 input summary 321
data statement 316 Poynting correction factor 322
examples 316 properties calculated by 321
in carboxylic acid simulations 175 property generator required data 321, 323
input summary 314 suggested application ranges 321
Poynting fugacity correction 315 vapor density calculation 323
properties calculated by 146, 314 vapor enthalpy calculation 323
property generator required data 314, 316 vapor entropy calculation 323
suggested application ranges 314
vapor density calculation 316 J
vapor enthalpy calculation 316 Johnson-Grayson 199
vapor entropy calculation 316 application guidelines 199
Heat of combustion 102 examples 201
Heat of fusion 102 input summary 200
Heat of mixing enthalpy correction 324 properties calculated by 146, 199
binary interaction data 325
examples 326

392 February 1997
property generator required data 199 - 200 predefined thermodynamic systems 152
thermodynamic property generator 200 thermodynamic methods available 146
K M
K-value data 210 Margules 291
data statement 137, 211 application guidelines 291
example 212 binary interaction data 292, 294
properties calculated by 210 data statement 292
property generator required data 210 examples 295
thermodynamic property generator 210 in petrochemical,
K-values 145, 148 non-hydrocarbon simulations 172
thermodynamic method input summary 148 infinite dilution activity coefficient 292
thermodynamic methods available 146 input summary 292
use in VLLE calculations 159 Poynting fugacity correction 292
Kinematic viscosity 109 properties calculated by 146, 291
property generator required data 291, 294
L suggested application ranges 291
Latent heat of vaporization 98, 108, 387 thermodynamic method system 292
Lee-Kesler 201 use in VLLE calculations 159, 291
application guidelines 201, 204 vapor fugacity calculation 292
examples 203 Modified GS and CS 190
input summary 202 in gas processing simulations 165
properties calculated by 146, 202 in refinery simulations 165 - 166
property generator required data 202 - 203 input summary 191
suggested application ranges 202 properties calculated by 146, 191
thermodynamic property generator 202 property generator required data 191
Lee-Kesler characterization method 87 suggested application ranges 191
Liquid activity methods 255 use in VLLE calculations 159
azeotropic data for binaries 260, 265, 272, vapor-liquid-liquid equilibrium (VLLE) 191
280, 289, 294, 298 water handling methods 165, 191
Flory-Huggins 299 Modified SRK and PR 226
ideal basis for binaries 260, 265, 272 alpha formulation 229
, 280, 289, 294 binary interaction data 229
infinite dilution activity coefficient 260, 265, examples 232
272, 280, 289, 294, 298 in chemical simulations 174
Margules 291 in natural gas simulations 168
modified UNIFAC 274 in non-hydrocarbon simulations 173
mutual solubility 260, 265, 272, in petrochemical simulations 170 - 171
280, 289, 294, 298 in petrochemical,
NRTL 256 non-hydrocarbon simulations 172
Regular solution 295 input summary 227
UNIFAC 267 properties calculated by 146, 226
UNIQUAC 261 property generator required data 226
van Laar 286 suggested application ranges 226
Wilson 282 use in VLLE calculations 159, 226
WRITE, writing to a file 257, 259, 263, 265, water handling methods 226
269, 278, 283 - 284, 289, Modified UNIFAC 274
292 - 293, 297, 301, 331 binary interaction data 277
Liquid molar volume 98, 102, 387 examples 281
Liquid-liquid equilibrium (LLE) 161 group interaction data 277
discontinuities with vapor-liquid equilibrium 161 input summary 275
key components 163 Poynting fugacity correction 277
properties calculated by 146, 275

February 1997 393
property generator required data 275 gravity estimation 87
suggested application ranges 275 molecular weight estimation 87
use in VLLE calculations 159, 275 pseudocomponent critical properties 87
vapor fugacity calculation 275 Polymer solutions 280
Molecular weight 97, 102, 181 Pour point 387
Poynting correction 258, 263, 269, 278, 284,
N 288, 293, 297, 301, 315, 319, 322
Non-library components 11 Probability density function assay, PDF 86
Normal boiling point 98, 102, 387 PROCESS data bank 10
Normal melting point 102 Properties from structure 1, 11
NRTL 256 Pure component library
application guidelines 171, 173 - 174 See Component definition
binary interaction data 257 See Component library lists
data statement 257
examples 260 R
in chemical simulations 174 Rackett liquid density 206
in non-hydrocarbon simulations 173 application guidelines 206
in petrochemical simulations 171 examples 207
in petrochemical, input summary 206
non-hydrocarbon simulations 172 properties calculated by 146, 206
input summary 257 property generator required data 206
properties calculated by 146, 256 thermodynamic property generator 206
property generator required data 256 - 257 Rackett parameter 98, 387
suggested application ranges 256 - 257 Radius of gyration 98, 102, 387
thermodynamic method system 257 Refinery special properties 5, 104, 109
thermodynamic property generator 257 Reformers thermodynamic guidelines 167
use in VLLE calculations 159, 256 Regular solution 295
P binary interaction data 297
Peng-Robinson 221 data estimation, FILL 304
alpha formulation 222 - 223 examples 298
application guidelines 165, 174, 221, 226, 239 input summary 296
binary interaction data 222 Poynting fugacity correction 297
data statement 222 - 223, 226, 235, 239, 243 properties calculated by 146, 295
examples 224 property generator required data 295, 298
Huron-Vidal modification 228 thermodynamic method system 296
in gas processing simulations 165 thermodynamic property generator 296
in natural gas simulations 168 use in VLLE calculations 159, 296
in petrochemical simulations 170 - 171 vapor fugacity calculation 296
in refinery simulations 166 RK
input summary 222 See Redlich-Kister heat of mixing
Panagiotopoulos-Reid modification 228
properties calculated by 146, 221 S
property generator required data 221, 224 Saturated liquid enthalpies 98, 387
SimSci modification 228 Soave-Redlich-Kwong 216
suggested application ranges 221 alpha formulation 217
thermodynamic method system 222 application guidelines 165, 174, 216, 226,
thermodynamic property generator 222 235, 239, 243
use in VLLE calculations 159 binary interaction data 217 - 218
water handling methods 165, 221, 223 data statement 217, 226, 235, 239, 243
Petroleum components 85 examples 219
See also Component definition Huron-Vidal modification 227
derived from assay data 86 in gas processing simulations 165

394 February 1997
in natural gas simulations 168 tables of 105, 371, 373, 379
in petrochemical simulations 170 Specific gravity 97 - 98, 102, 387
in refinery simulations 166 Standard liquid density 12
input summary 217 Steam tables
Kabadi-Danner modification 227 used in stream property calculations 155
Panagiotopoulos-Reid modification 227 Sulfur content 104
properties calculated by 146, 216 Surface tension 108, 387
property generator required data 216, 219 See Transport properties
SimSci modification 227 Symthetic components 2
suggested application ranges 216 Synthetic components 88
thermodynamic method system 217 Synthetic liquids 2, 90
use in VLLE calculations 159 T
water handling methods 165, 216, 219 TBP cut points 85, 88, 91
Solid components 93 Thermal conductivity 387
examples 95 Thermodynamic application guidelines
molecular and non-molecular 93 amine systems 169
particle size distribution (PSD) 94 See Application guidelines
pure component data requirements 94 petrochemicals (non-hydrocarbon) 172
solid attributes 2, 93 sour gases 168 - 169
solid phase declaration 93 Thermodynamic data statements 144
user-defined general attributes 94 alpha formulations 144
Solid enthalpy 108 binary interaction data 144
Solid heat capacity 108 data requirements 385
Solid solubility 358 data usage hierarchy 162
data estimation, FILL 304, 361 method-specific pure component data 144
examples 359, 362 solid solubility binary data 387
user-supplied data 361 transport property data 387
user-supplied method 360 user-added subroutine data 144, 354
van’t Hoff method 358 Thermodynamic data, built-in databanks 144
Solid-liquid equilibrium (SLE) 136 ALCOHOL databank 160, 330
thermodynamic methods available 146 AZEOTROPE databank 160, 257, 304
user-supplied solubility 360 GLYCOL databank 160, 339
van’t Hoff solubility 358 NONE databank 160
Solubility parameter (Hildebrand) 98, 102, 387 over-riding bank data 144
Solvent deasphalting thermodynamic guidelines 167 SIMSCI databank 160
Sour water data package 169, 342 Thermodynamic input summary 134
density data calculations 344 alpha formulations 140
enthalpy data calculations 344 binary interaction data 137
entropy data calculations 344 fluid thermodynamic properties 135, 137
examples 176, 345 group interaction data 140
input summary 343 method selection 134 - 135
properties calculated by 147, 343 order of input 143
property generator required data 343, 345 overview 142
suggested application ranges 343 phase equilibrium options 136
thermodynamic method system 343 special refinery properties 141
thermodynamic property generator 343 transport properties 134 - 135
use in VLLE calculations 159, 343 user-added subroutine data 141
Special properties 371 Thermodynamic method sets 145, 148
kinematic viscosity 5 default sets 153
user-defined, SPROP 4 examples 145
Special refinery properties 148 input summary 148
estimation (FILL) options 375 properties calculated by 146
general input format 101, 372

February 1997 395
set IDs 150 Lyngby (UFT1) method 277
use in VLLE calculations 159 Poynting fugacity correction 269
Thermodynamic multiple method sets 153 properties calculated by 146, 268
default sets 153 property generator required data 268, 272
examples 154 suggested application ranges 268
input summary 148 thermodynamic method system 268
overview 153 thermodynamic property generator 268
Thermodynamic predefined method sets 151 UFT3 method 277
methods used for property calculations 152 use in VLLE calculations 159, 268
overview 151 vapor fugacity calculation 268
Transport properties UNIFAC structural groups
diffusivity 135, 365 See Component structural data
examples 369 UNIQUAC 261
input in thermodynamic data category 142 application guidelines 171, 173 - 174
input summary 365 binary interaction data 263
petroleum option 365 data statement 263
properties calculated by 364 examples 266
pure component option 365 Henry’s Law data 262
surface tension 367 in chemical simulations 174
thermal conductivity 134, 367 in non-hydrocarbon simulations 173
thermodynamic method 365 in petrochemical simulations 171
user-supplied methods 365 - 366 in petrochemical,
viscosity 366 non-hydrocarbon simulations 172
Triple point pressure 102 input summary 262
Triple point temperature 102 Poynting fugacity correction 263
Truncated virial fugacity 317 properties calculated by 146, 261
application guidelines 317 property generator required data 261, 265
data statement 319 suggested application ranges 261
examples 320 thermodynamic method system 262
input summary 318 thermodynamic property generator 262
Poynting fugacity correction 319 use in VLLE calculations 159, 261
properties calculated by 146, 318 Unit operations
property generator required data 318 - 319 entropy requirements 147
suggested application ranges 318 UNIWAALS 235
thermodynamic property generator 318 alpha formulation 236
vapor enthalpy calculation 319 application guidelines 235, 239
vapor entropy calculation 319 binary interaction data 236
virial coefficients 319 examples 238
group interaction data 237
U input summary 236
UNIFAC 267 properties calculated by 146, 235
application guidelines 267 property generator required data 235, 238
binary interaction data 269 suggested application ranges 235
data estimation, FILL 304 thermodynamic method system 236
data statement 269 thermodynamic property generator 236
Dortmund (UFT2) method 277 use in VLLE calculations 159, 235
examples 274 water handling methods 235
free volume (UNFV) method 277 UOP
group interaction data 269 - 270, 273 See Watson K
Henry’s Law data 268 User-added subroutines 353
in petrochemical, example 355
non-hydrocarbon simulations 172 input summary 353 - 354
input summary 268 properties calculated by 147, 353
property generator required data 353

396 February 1997
user-supplied data 354 Virial coefficients 102, 387
user-supplied methods 354 Viscosity 387
vapor fugacity calculation 354
User-defined special properties, SPROP 387 W
User-supplied solid solubility 360 Water handling methods 135, 144, 155
binary interaction data 361 application guidelines 165
examples 362 calculation of water properties 155
input summary 360 decant water 156
properties calculated by 147, 360 examples 158, 175
GPSA water partial pressure 155 - 156
V in natural gas simulations 168
van der Waals area and volume 98, 119, 387 input summary 156
van Laar 286 kerosene 157
application guidelines 286 solubility in hydrocarbons 155 - 156
binary interaction data 288 - 289 steam tables 155, 157
data statement 288 Watson K 87
examples 290 Wilson 282
in petrochemical, application guidelines 173 - 174, 282
non-hydrocarbon simulations 172 binary interaction data 283 - 284
input summary 287 data statement 283
Poynting fugacity correction 288 examples 286
properties calculated by 146, 286 in chemical simulations 174
property generator required data 286, 290 in non-hydrocarbon simulations 173
thermodynamic method system 287 in petrochemical,
thermodynamic property generator 287 non-hydrocarbon simulations 172
use in VLLE calculations 159, 286 input summary 283
vapor fugacity calculation 287 Poynting fugacity correction 283
van’t Hoff solid solubility properties calculated by 146, 282
examples 359 property generator required data 282, 285
input summary 358 suggested application ranges 282
properties calculated by 147, 358 thermodynamic method system 283
Vapor fugacity 136 thermodynamic property generator 283
alpha formulations 242 vapor fugacity calculation 283
coefficient 136
thermodynamic method input summary 148
thermodynamic methods available 146
truncated virial 98, 102
Vapor pressure 97 - 98, 108, 387
Vapor-liquid equilibrium (VLE)
discontinuities w/ liquid-liquid equilib 161
predefined thermodynamic systems 152
Vapor-liquid-liquid equilibrium (VLLE) 158
examples 163
input summary 158, 162
K-value data 162
key liquid components 161
predefined thermodynamic systems 152

February 1997 397

398 February 1997

Pipe Phase Manual

Uploaded by

Document Information

Copyright

Available Formats

Share this document

Share or Embed Document

Sharing Options

Did you find this document useful?

Is this content inappropriate?

Copyright:

Available Formats

Pipe Phase Manual

Uploaded by

Copyright:

Available Formats

SIMSCI

Component and Thermodynamic

Trademarks NETOPT is a trademark of Simulation Sciences Inc.

Printed in the United States of America.

SIMSCI Component and Thermodynamic Data Input Manual Table of Contents

Table of Contents SIMSCI Component and Thermodynamic Data Input Manual

Table 1.1-1: COMPONENT DATA Category of Input

PETROLEUM i, name, MW, std liquid density, NBP/ ...

PHASE DEFAULT= VL or LS or S or VLS,

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

VANDERWAALS i, area, volume/...

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

ENTHALPY(I or same as above

CP(propunit, same as above

LATENT same as above

DENSITY(L or same as above

VISCOSITY(V same as above

CONDUCTIVITY same as above

SURFACE(L, same as above

DATA t1, t2, /i, p1, p2, /... ,

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

SIMSCI Component and Thermodynamic Data Input Manual

Remaining COMPONENT Data Category Statements

{ } entries are optional ( ) keyword qualifiers underlined keywords are defaults

SIMSCI Component and Thermodynamic Data Input Manual

SIMSCI Component and Thermodynamic Data Input Manual

Input Component Definition (conditional)

SIMSCI Component and Thermodynamic Data Input Manual

PROCESS The PROCESS pure component library. Provided for

SIMSCI The SimSci pure component library.

bankid A user maintained databank. The user library is created

SIMSCI Component and Thermodynamic Data Input Manual

FILL This keyword specifies that SIMSCI property prediction

SIMSCI Component and Thermodynamic Data Input Manual

21 NBP200 ---- 48.2 200

22 NBP250 135 ----- 250

PETRO 21,NBP200, ,48.2,200/&

SIMSCI Component and Thermodynamic Data Input Manual

SIMSCI Component and Thermodynamic Data Input Manual

SIMSCI Component and Thermodynamic Data Input Manual

AMMONIA NH3 NH3 N-HEXANE C6H14 NC6

N-BUTANE C4H10 NC4 ISOBUTANE C4H10 IC4

2-BUTENE (CIS) C4H8 BTC2 METHYL ALCOHOL CH3OH MEOH

CARBON MONOXIDE CO CO 3-METHYL-1,2-BUTADIENE C5H8 M12B

CYCLOPENTANE C5H10 CP 3-METHYLPENTANE C6H14 3MP

DEITHYLENE GLYCOL C4H10O3 DEG NITROBENZENE C6H5NO2 NITBNZ

N-DODECANE C12H26 NC12 N-PENTANE C5H12 NC5

SIMSCI Component and Thermodynamic Data Input Manual

TRIETHYLENE GLYCOL C6H1403 TEG

XYLENE (PARA) C8H10 PXYLENE

SIMSCI Component and Thermodynamic Data Input Manual

Component Name Formula Library Name

ABIETIC ACID C20H30O2 ABIETIC

ACETALDOL C4H8O2 ACETALDL

ACETIC ANHYDRIDE C4H6O3 AC2O ACETANHD

ACETONE CYANOHYDRIN C4H7NO ACCN ACTONCN

ACETYLACETONE C5H8O2 ADMK ACTACTON