Properties Data For Pure Materials Components

Properties Data for Pure Materials Components- input data
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Properties Data for Pure Materials Components

A B C D E F G H I N O P Q R S T U V J W K L X Y M Z
In this topic, the descriptions of the input fields are arranged in alphabetical order (as in the multi-component dialog), but this description also states which tab section of the pseudo-component dialog contains the field. Some properties are used only in multi-component mode and do not appear in the pseudo-component dialog.
A
Acentric Factor
In pseudo-component dialog:Not present
The Acentric Factor is used in some of the cubic equations of state.
See details of Equations of State

Acid Association Factor

The definition of a Stream Type Template includes the method to be used to calculate this factor, and the method will be shown in the Methods tab of the Stream Type dialog.
Acid Association Flag

The list gives the following choices: Not modeled Modeled
In pseudo-component dialog:Association tab
If you choose Not modeled, then the other fields in the tab section will be disabled. The model for association was developed specifically for hydrogen fluoride, and is not recommended for other materials.
Aerosol Class
This is used in the multiple aerosol modelling for the Multicomponent Vessel Model. This modelling considers a range of aerosols with different compositions, where each aerosol contains all of the components that have the same setting for the Aerosol Class.
C
Combustion At
In pseudo-component dialog:Flammable tab
At is the ratio of the number of moles of material and air burnt to the number of moles of combustion products.
CombustionCt
Ct is the stoichiometric concentration for combustion in air.
Critical Temperature Critical Pressure
In pseudo-component dialog:General tab
mk:@MSITStore:C:\Program%20Files\DNVS\PHAST_6_5_4_272\Ref\SFPEnu.chm::/ovr ...
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The critical conditions are available in materials databases for most materials.
D
Dangerous Toxic Load
In pseudo-component dialog:Toxic tab
The Probit Calculation Method in the Toxic Paramters allows you to choose between using the Probit and using the Dangerous Dose to calculate the probability of death from a given toxic exposure. If you are using the Dangerous Dose method, then the program will set the probability of death to 0 if the calculated toxic load is less than this Dangerous Toxic Load, and to 1 if it is not less.
Debilitation Factor
These coefficients are used in evacuation modeling. For some toxic materials, at certain levels of concentration, anyone trying to run within a cloud is slowed down. At Change Point l, the defined running speed is assumed halved, and at Change Point 2 the speed is assumed to fall to one third. If neither point is defined, the material is assumed to cause no change in the running speed; if only Point l is defined the maximum slowdown is assumed to be half speed. Evacuation modeling is not currently implemented in the program. This field does not appear in the Component dialog in multi-component mode.
Dimer Coefficients
These coefficients are all used in the modeling of acid association, and define the equilibrium constant for each species. If the values for a pair of coefficients are zero, then that oligomer is assumed not to form.
See details of input fields See details of acid association calculations

The coefficients can be found by regression from experimental data. In the properties files, data have been included for modeling the association of Hydrogen Fluoride.
E
Emissive Power Length Scale
This is used in pool fire modeling for calculating the emissive power for a fire with a given diameter. Values of the Length Scale for a number of materials are given in Mudan and Croce (1988).
See details of calculation of emissive power

Enthalpy Interpolation Range

This is used in the modelling of acid association. The calculations for enthalpy involve an integration over a range from some lower reference temperature to the temperature of interest. This field gives the difference between the current temperature and the reference temperature.
See details of enthalpy calculations
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Equation of State
This field is applicable to pseudo-component mode only, and does not appear the input dialog for a Component in multi-component mode. The equation of state gives the volume of a given mass of vapor as a function of temperature and pressure. The list gives a choice of four equations of state: Two Term Virial Redlich Kwong Soave Redlich Kwong Peng Robinson The virial equation is not suitable for modeling conditions close to the critial point, and for these conditions you should use one of the three cubic equations. The three cubic equations all have the same form, but use different values for the constants in the equations.
See details of equations of state

ERPG Values
ERPG stands for Emergency Response Planning Guidelines and applies to exposure to toxic effects. The values are the maximum airborne concentrations to which nearly all individuals can be exposed for up to an hour without experiencing or developing various effects: Level Effect 1 2 3 Health effects more severe than mild odour perception or irritation, if relevant. Irreversible adverse health effects or symptoms which could impair an individual's ability to take protective action. Life-threatening health effects.
F
Flame Type
The list gives a choice between: General Luminous Smoky This affects the calculation of the surface emissive power in the Pool Fire model. In pseudo-component dialog:Flammable tab
Flammable/Toxic Flag
Choose the type of hazard from the list: Neither (Inert) Toxic
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Both Flammable You might want to define a material which is neither flammable nor toxic (e.g. water) if you want to use it later as a component of a mixture. If a material is toxic only, then the input fields for flammable properties will be disabled, and if a material is flammable only, then the input fields for toxic properties will be disabled.
Flash Point
The flash point temperature is used in calculating the probability of immediate ignition.
See details of calculations
H
Heat of Combustion
The heat of combustion is defined for the vapor in air giving the products as vapor.
Heat of Solution
In pseudo-component dialog:Water tab
This is used in modeling the behavior of a pool of liquid on water. The act of solution removes material from the pool and may also generate heat and raise the temperature of the pool.
See details of heat calculations for solution

Hexamer Coefficients

Human Response
These coefficients are used in evacuation modeling, and they describe the proportion of people outdoors who try to run indoors upon toxic cloud impact. The proportion has been found in past studies to vary linearly with the material concentration. The slope of this line depends on the material under consideration, and the equation is taken to be in the form:
Where no values of a or b are provided, the proportion is taken as zero.
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Evacuation modeling is not currently implemented in the program. This field does not appear in the Component dialog in multi-component mode.
I
Ideal Gas Enthalpy
The definition of a Stream Type Template includes the method to be used to calculate the enthalpy, and the method will be shown in the Methods tab of the Stream Type dialog.
Ideal Gas Heat Capacity
In pseudo-component dialog:Heat Capacity tab
The ideal gas heat capacity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. For some materials Equation 100 is used, and for other materials Equation 107 is used.
See details of input fields

Note:The value obtained from each equation is in J/kmol K. This is then divided by the molecular weight to obtain a value in J/kg K for use in the program.
IDLH Concentration
IDLH stands for Immediately Dangerous to Life and Health, and the concentration is defined with an exposure time of 30 minutes.
Immediate Ignition Category

This describes the reactivity of the material. It is used in calculating the probability of immediate ignition.
L
Laminar Burning Velocity
This is the flame speed, used in the calculations for the Baker-Strehlow Explosion Model.

Liquid Compressibility
The calculated value for liquid compressibility is reported in the Streams Report.
Liquid Enthalpy
The definition of a Stream Type Template includes the method to be used to calculate the enthalpy, and the method will be shown in the Methods tab of the Stream Type dialog.
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Liquid Entropy
The definition of a Stream Type Template includes the method to be used to calculate the entropy, and the method will be shown in the Methods tab of the Stream Type dialog.
Liquid Fugacity
The definition of a Stream Type Template includes the method to be used to calculate the fugacity, and the method will be shown in the Methods tab of the Stream Type dialog.
Liquid Heat Capacity
In pseudo-component dialog:Heat Capacity tab
The liquid heat capacity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. For some materials Equation 100 is used, and for other materials Equation 114 is used.

Note:The value obtained from each equation is in J/kmol K. This is then divided by the molecular weight to obtain a value in J/kg K for use in the program.
Liquid Thermal Conductivity
In pseudo-component dialog:Transport tab
The liquid thermal conductivity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. Equation 100 is used for all materials. The value obtained from the DIPPR equation is in units of J/m.s.K.
Liquid Viscosity
The liquid viscosity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. Equation 101 is used for all materials.

Note:The Liquid Viscosity is not currently used in the calculations. When you add a new material to a Study Folder, the values for these properties will be set to zero.
Liquid-Water Enthalpy Coefficients
If you choose Raj and Reid for the Reaction with Water Model, then you must supply values for these coefficients. These are used in the water-reaction model to calculate the liquid-water enthalpy as a function of the mass fraction of liquid in the solution.
See details of reaction calculations

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Liquid-Water Surface Tension

This is used in modeling the spreading of a pool of liquid over water.
See details of pool spreading calculations

Log of Vapour Pressure First Derivative Log Vapour Pressure w.r.t. Temperature Second Derivative Log Vapour Pressure w.r.t. Temperature
The definition of a Stream Type Template includes the methods to be used to calculate these quantities, and the methods will be shown in the Methods tab of the Stream Type dialog.
Lower Flammability Limit
This is the lower mole fraction at which the material will burn in air. Strictly is should be a function of temperature, but the variation with temperature is slight and the value at ambient temperature is sufficient. For very non-volatile hydrocarbons the flammability limit may actually be greater than the saturation vapor pressure at 25 oC. The material will, therefore, only be flammable when there is a mist or when heated.
M
Maximum Burn Rate
If you set a value here, the program will use it in calculating the diameter and height of a pool flame. If you set the value to zero, the program will use built-in correlations to calculate a value.
See details of flame shape calculations

Maximum Surface Emissive Power

This is used in pool fire modeling and sets an upper limit to the surface emissive power used in the radiation modeling. The Pool Fire is the only flame model in the program that uses a material-specific value for the maximum surface emissive power. The Jet Fire model and the Fireball model use the same value for all materials, and the values for the two models are set in the Parameters data (see: for Jet and for Fireball).

Melting Point
This is available in materials databases for most materials.
Molecular Weight
You can calculate the molecular weight or obtain it from a materials database.
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Normal Boiling Point

This is the boiling point at atmospheric pressure, and is available in materials databases for most materials.
O
Octamer Coefficients

P
Pool Fire Burn Rate Length
This is used in the Pool Fire model for calculating the height of the flame. Values for a number of materials are given in Mudan and Croce (1988).
See details of calculation of pool fire height

Saturated Liquid Enthalpy

The definition of a Stream Type Template includes the methods to be used to calculate this enthalpy, and the methods will be shown in the Methods tab of the Stream Type dialog.
Saturated Vapour Enthalpy
The definition of a Stream Type Template includes the methods to be used to calculate this enthalpy, and the methods will be shown in the Methods tab of the Stream Type dialog.
Saturated Vapour Density
The definition of a Stream Type Template includes the methods to be used to calculate this density, and the methods will be shown in the Methods tab of the Stream Type dialog.
Vapour Density at 1 Atmosphere
The definition of a Stream Type Template includes the methods to be used to calculate this density, and the methods will be shown in the Methods tab of the Stream Type dialog.
Saturated Liquid Entropy
The definition of a Stream Type Template includes the methods to be used to calculate this entropy, and the methods will be shown in the Methods tab of the Stream Type dialog.
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Saturated Vapour Entropy
The definition of a Stream Type Template includes the methods to be used to calculate this entropy, and the methods will be shown in the Methods tab of the Stream Type dialog.
Saturated Vapour Temperature
The definition of a Stream Type Template includes the methods to be used to calculate this temperature, and the methods will be shown in the Methods tab of the Stream Type dialog.
R
Reaction with Water Model
The list gives the following choices: None Raj and Reid The Raj and Reid model was developed for ammonia and is not intended for other materials. In pseudo-component dialog:Water tab
Reactivity with Atmosphere
Choose the type of reactivity with the atmosphere from the list: Not Strongly Reactive HF Only If you choose Not strongly reactive, then the program will not model any reaction with the atmosphere. If you choose HF only, the program will model the reaction using the values stored internally for the association reaction of hydrogen fluoride.
S
Saturated Liquid Density
In pseudo-component dialog:Density tab
The saturated liquid density is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. For some materials Equation 100 is used, for other materials Equation 105 is used, and for water only, Equation 116 is used.

Note:The value obtained from the equation is in kmol/m3. It is multiplied by the molecular weight to obtain a value in kg/m3 for use in the discharge and dispersion calculations. Note:It is assumed in the program that liquids are incompressible. That is, the liquid density is independent of pressure for a given temperature.
Saturated Liquid Density: Derivative w.r.t. Temperature
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The definition of a Stream Type Template includes the method to be used to calculate this derivative, and the method will be shown in the Methods tab of the Stream Type dialog.
Second Virial Equation Coefficient
In pseudo-component dialog:Virial tab
The second virial equation coefficient is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. For some materials Equation 100 is used, and for other materials Equation 104 is used.

Note:The DIPPR equation gives a value in m3/kmol. This is then divided by the molecular weight to obtain a value in m3/kg for use in the program. Setting the constants A to E to zero will mean that this coefficient is zero, reducing the Equation of State to the ideal gas equation.
Solubility in Water
This is used in modeling the behavior of a pool of liquid on water. The act of solution removes material from the pool and may also generate heat and raise the temperature of the pool.
See details of mass calculations for solution See details of heat calculations for solution
SRK Alpha Calculation Flag

The alpha expression is part of the Soave-Redlich-Kwong equation of state. The Soave form of this expression is used for most materials, but the Hydrogen form gives improved results for supercritical hydrogen, and the Mathias form gives improved results for other common supercritical components (N2, CO2, H2S, CO).
See details of Equations of State

STEL Concentration
STEL stands for Short Term Exposure Limit, and the concentration is defined with an exposure time of 15 minutes.
Surface Tension
The surface tenstion is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. For some materials Equation 100 is used, and for other materials Equation 106 is used. The value obtained from the DIPPR equation is in units of N/m.
T
TNT Explosion Efficiency
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This is the fraction of the combustion energy contained in the cloud that will be converted to explosion energy, used in the TNT Explosion modeling and in the Damage Explosion modeling (for risk calculations). If the value for the material is set to zero, the Explosion models will use the value set in the TNT tab section for the Model.
Toxic Property A Toxic Property B
These are used in calculating the probit value Pr associated with a given toxic load L:
The probit value then gives the probability of death from the exposure. Probit coefficient values are the subject of much debate and there is no single source of recommended values. If little is known about the toxicity of a material then it is very difficult to obtain values for the A, B and N coefficients. However, if one or two values of concentration/duration of exposure are known, then you can make some estimate of these parameters.
Toxic Property N
This is used in calculating the toxic load L associated with exposure to concentration c (in ppm) for a time t (in minutes):
Trimer Coefficients

U
Upper Flammability Limit
This is the upper mole fraction at which the material will burn in air. Strictly is should be a function of temperature, but the variation with temperature is slight and the value at ambient temperature is sufficient. For very non-volatile hydrocarbons the flammability limit may actually be greater than the saturation vapor pressure at 25 oC. The material will, therefore, only be flammable when there is a mist or when heated.
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Vapour Compressibility
The calculated value for vapour compressibility is reported in the Streams Report.
Vapour Density
The definition of a Stream Type Template includes the method to be used to calculate this density, and the method will be shown in the Methods tab of the Stream Type dialog.
Vapour Enthalpy
The definition of a Stream Type Template includes the method to be used to calculate this enthalpy, and the method will be shown in the Methods tab of the Stream Type dialog.
Vapour Entropy
The definition of a Stream Type Template includes the method to be used to calculate this entropy, and the method will be shown in the Methods tab of the Stream Type dialog.
Vapour Fugacity
The definition of a Stream Type Template includes the method to be used to calculate this fugacity, and the method will be shown in the Methods tab of the Stream Type dialog.
Vapour Pressure
In pseudo-component dialog:Vapour Pressure tab
The vapour pressure is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. Equation 101 is used for all materials. The value obtained from the DIPPR equation is in units of N/m2.
Vapour Thermal Conductivity
The vapour thermal conductivity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. Equation 102 is used for all materials. The value obtained from the DIPPR equation is in units of J/m.s.K.
Vapour Viscosity
The vapour viscosity is calculated as a function of temperature using the selected DIPPR equation and a set of coefficients that are specific to the material. Equation 102 is used for all materials.
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Note:The vapour viscosity is not currently used in the calculations. When you add a new material to a Study Folder, the values for this properties will be set to zero.
W
Water Heat Transfer Coefficient
This is used in modeling the behavior of a pool of liquid on water, in calculating the conduction of heat from the water to the material.
See details of conduction calculations
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