Model: SENYAWA TANAMAN

ChemPropPro: Boiling Point = 681.484 Kelvin

ChemPropPro: Critical Pressure = 23.795 Bar
ChemPropPro: Critical Temperature = 859.01 Kelvin
ChemPropPro: Critical Volume = 800.5 cm^3/mol
ChemPropPro: Gibbs Free Energy = -349.92 kJ/mol
ChemPropPro: Heat Of Formation = -657.71 kJ/mol
ChemPropPro: Henry's Law Constant = 11.919
ChemPropPro: Ideal Gas Thermal Capacity = 308.001 J/(mol.K)
ChemPropPro: LogP = 1.297
ChemPropPro: Melting Point = 588.05 Kelvin
ChemPropPro: Mol Refractivity = 75.092 cm^3/mol
ChemPropPro: Vapor Pressure = 0 Pascal
ChemPropPro: Water Solubility = 0 mg/L
ChemPropPro: Full Report:

***********************************************************
Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p
***********************************************************

Log(p)........: 1.30
St..deviation.: 0.47
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).

Log(p)........: 1.52
St..deviation.: 0.49
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

Estimation using Broto's fragmentation method

Log(p)........: 0.88
St..deviation.: 1.06
by Broto's method: Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).

***********************************************************
Estimation of Molar Refractivity
***********************************************************

MR............: 75.64 [cm.cm.cm/mol]

St..deviation.: 1.27
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
MR............: 75.09 [cm.cm.cm/mol]
St..deviation.: 0.77
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).

***********************************************************
Estimation of Henry's Constant (H)
***********************************************************

1. method: H = 11.919 log[unitless]

Estimation of mean error..: 0.340

2. method: The Method is not usable for this type of molecule.

Two or more polar groups is in the compound.

***********************************************************
Estimation of the Boiling and Freezing points.
***********************************************************

Normal Boiling Point [p=1atm]: 681.48 [K]

Standard Error: 20.400 [K]
Joback fragmentation method modified by S.E. Stein

Normal Boiling Point [p=1atm]: 876.01 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Freezing Point [p=1atm]: 588.05 [K]

Standard Error: 25.000 [K]
Joback fragmentation method

***********************************************************
Estimation of the Critical properties.
***********************************************************

Critical Temperature: 859.01 [K]

Standard Error: Error was not estimated.
Joback fragmentation method

Critical Pressure: 23.795 [bar]

Standard Error: Error was not estimated.
Joback fragmentation method
Critical Volume: 800.50 [cm.cm.cm/mol]
Standard Error: Error was not estimated.
Joback fragmentation method

***********************************************************
Estimation of the Thermodynamics properties
***********************************************************

Heat of Formation [T=298.15K, p=1atm]: -657.71 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

Gibbs Energy [T=298.15K, p=1atm]: -349.92 [kJ/mol]

Standard Error: Error was not estimated.
Joback fragmentation method

Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 308.00 [J/(mol.
Standard Error: Error was not estimated.
Joback fragmentation method

ChemPropPro: Lipinski Rule = 264.136; 3; 2; 3; 1.805

ChemPropStd: Formal Charge = 0
ChemPropStd: Connolly Accessible Area = 464.41 Angstroms Squared
ChemPropStd: Connolly Molecular Area = 252.75 Angstroms Squared
ChemPropStd: Connolly Solvent Excluded Volume = 243.524 Angstroms
ChemPropStd: Exact Mass = 264.1361591304 g/Mol
ChemPropStd: Mass = 264.32100000195
ChemPropStd: Mol Weight = 264.32100000195
ChemPropStd: Number of HBond Acceptors = 3
ChemPropStd: Number of HBond Donors = 2
ChemPropStd: Ovality = 1.34022956475275
ChemPropStd: Principal Moment = 634.488 2569.917 2738.079
ChemPropStd: Elemental Analysis = C, 68.16; H, 7.63; O, 24.21
ChemPropStd: m/z = 264.14 (100.0%), 265.14 (16.2%), 266.14 (1.2%)
ChemPropStd: Mol Formula = C15H20O4
ChemPropStd: Mol Formula HTML = C₁₅H₂₀O
CLogP Driver: Mol Refractivity = 7.71439981460571
CLogP Driver: Partition Coefficient = 1.805499792099
Molecular Networks: LogP = 0.809432 Log Units
Molecular Networks: LogS = -1.67504 Log Units
Molecular Networks: PKa = Atom: 16, pKa:12.926 Atom: 19, pKa:4.27506
Molecular Topology: Balaban Index = 253553
Molecular Topology: Cluster Count = 19
Molecular Topology: Molecular Topological Index = 5070
Molecular Topology: Num Rotatable Bonds = 3 Bond(s)
Molecular Topology: Polar Surface Area = 74.6 Angstroms Squared
Molecular Topology: Radius = 5 Atom(s)
Molecular Topology: Shape Attribute = 17.0526315789474
Molecular Topology: Shape Coefficient = 1
Molecular Topology: Sum Of Degrees = 38
Molecular Topology: Sum Of Valence Degrees = 64
Molecular Topology: Topological Diameter = 10 Bond(s)
Molecular Topology: Total Connectivity = 0.00491046375823991
Molecular Topology: Total Valence Connectivity = 4.09205313186659E-0
Molecular Topology: Wiener Index = 710
-----------------------------------------

= 308.001 J/(mol.K)
**************************************
cient [n-Octanol/Water] Log(p)
**************************************
mput.Sci.,27,21(1987).
Inf.Comput.Sci.,29,163(1989).
m.Theor.,19,71(1984).
**************************************
**************************************
mput.Sci.,27,21(1987).
------------ Property Broker ------------
Model: Untitled-1
ChemPropPro: Boiling Point = 690.481 Kelvin
ChemPropPro: Critical Pressure = 26.846 Bar
ChemPropPro: Critical Temperature = 871.234 Kelvin
ChemPropPro: Critical Volume = 798.5 cm^3/mol
ChemPropPro: Gibbs Free Energy = -389.01 kJ/mol
ChemPropPro: Heat Of Formation = -741.82 kJ/mol
ChemPropPro: Henry's Law Constant = 14.973
ChemPropPro: Ideal Gas Thermal Capacity = 311.298 J/(mol.K)
ChemPropPro: LogP = 0.638
ChemPropPro: Melting Point = 646.7 Kelvin
ChemPropPro: Mol Refractivity = 73.865 cm^3/mol
ChemPropPro: Vapor Pressure = 0 Pascal
ChemPropPro: Water Solubility = 0 mg/L
ChemPropPro: Full Report:
********************************************************************
Estimation of logarithm of Partition Coefficient [n-Octanol/Water] Log(p)
********************************************************************
Log(p)........: 0.64
St..deviation.: 0.47
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
Log(p)........: 0.99
St..deviation.: 0.49
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).
Estimation using Broto's fragmentation method
O 1(C111)1(C1) Non available value
Log(p) can't be calculated by Broto's method:
Eur.J.Med.Chem.- Chim.Theor.,19,71(1984).
********************************************************************
Estimation of Molar Refractivity
********************************************************************
MR............: 73.55 [cm.cm.cm/mol]
St..deviation.: 1.27
by Crippen's fragmentation: J.Chem.Inf.Comput.Sci.,27,21(1987).
MR............: 73.86 [cm.cm.cm/mol]

Inf.Comput.Sci.,29,163(1989).
**************************************
**************************************
his type of molecule.
**************************************
**************************************
**************************************
**************************************
St..deviation.: 0.77
by Viswanadhan's fragmentation: J.Chem.Inf.Comput.Sci.,29,163(1989).
********************************************************************
Estimation of Henry's Constant (H)
********************************************************************
1. method: H = 14.973 log[unitless]
Estimation of mean error..: 0.340
2. method: The Method is not usable for this type of molecule.
Two or more polar groups is in the compound.
********************************************************************
Estimation of the Boiling and Freezing points.
********************************************************************
Normal Boiling Point [p=1atm]: 690.48 [K]
Standard Error: 20.400 [K]
Joback fragmentation method modified by S.E. Stein
Normal Boiling Point [p=1atm]: 901.53 [K]
Standard Error: Error was not estimated.
Joback fragmentation method
Freezing Point [p=1atm]: 646.70 [K]
Standard Error: 25.000 [K]
Joback fragmentation method
********************************************************************
Estimation of the Critical properties.
********************************************************************
Critical Temperature: 871.23 [K]
Standard Error: Error was not estimated.
Joback fragmentation method
Critical Pressure: 26.846 [bar]
Standard Error: Error was not estimated.
Joback fragmentation method

**************************************
**************************************
657.71 [kJ/mol]
K] and p=1atm: 308.00 [J/(mol.K)]
464.41 Angstroms Squared
252.75 Angstroms Squared
Volume = 243.524 Angstroms Cubed
8 2569.917 2738.079
16; H, 7.63; O, 24.21
5.14 (16.2%), 266.14 (1.2%)
b>15</sub>H₂₀O₄
499792099
:12.926 Atom: 19, pKa:4.27506 Log Units
Critical Volume: 798.50 [cm.cm.cm/mol]
Standard Error: Error was not estimated.
Joback fragmentation method
********************************************************************
Estimation of the Thermodynamics properties
********************************************************************
Heat of Formation [T=298.15K, p=1atm]: -741.82 [kJ/mol]
Standard Error: Error was not estimated.
Joback fragmentation method
Gibbs Energy [T=298.15K, p=1atm]: -389.01 [kJ/mol]
Standard Error: Error was not estimated.
Joback fragmentation method
Ideal gas thermal capacity for T= 298.15 [K] and p=1atm: 311.30 [J/(mol.K)]
Standard Error: Error was not estimated.
Joback fragmentation method
ChemPropPro: Lipinski Rule = 280.131; 4; 2; 3; 1.84
ChemPropStd: Formal Charge = 0
ChemPropStd: Connolly Accessible Area = 466.612 Angstroms Squared
ChemPropStd: Connolly Molecular Area = 253.586 Angstroms Squared
ChemPropStd: Connolly Solvent Excluded Volume = 247.597 Angstroms Cubed
ChemPropStd: Exact Mass = 280.1310737525 g/Mol
ChemPropStd: Mass = 280.320000002
ChemPropStd: Mol Weight = 280.320000002
ChemPropStd: Number of HBond Acceptors = 4
ChemPropStd: Number of HBond Donors = 2
ChemPropStd: Ovality = 1.32987522885653
ChemPropStd: Principal Moment = 815.039 2468.633 2590.343
ChemPropStd: Elemental Analysis = C, 64.27; H, 7.19; O, 28.54
ChemPropStd: m/z = 280.13 (100.0%), 281.13 (16.2%), 282.14 (1.2%), 282.14 (1.0%
ChemPropStd: Mol Formula = C15H20O5
ChemPropStd: Mol Formula HTML = C₁₅H₂₀O<sub>5</su
CLogP Driver: Mol Refractivity = 7.63949966430664
CLogP Driver: Partition Coefficient = 1.8401997089386
Molecular Networks: LogP = 0.0649433 Log Units
Molecular Networks: LogS = -1.1298 Log Units
Molecular Networks: PKa = Atom: 12, pKa:12.7879 Atom: 20, pKa:4.15078 Log Uni
Molecular Topology: Balaban Index = 215907
 Molecular Topology: Cluster Count = 20
Molecular Topology: Molecular Topological Index = 5450
al Index = 5070 Molecular Topology: Num Rotatable Bonds = 3 Bond(s)
s = 3 Bond(s) Molecular Topology: Polar Surface Area = 83.83 Angstroms Squared
74.6 Angstroms Squared Molecular Topology: Radius = 5 Atom(s)
Molecular Topology: Shape Attribute = 18.05
0526315789474 Molecular Topology: Shape Coefficient = 1
Molecular Topology: Sum Of Degrees = 42
Molecular Topology: Sum Of Valence Degrees = 70
Molecular Topology: Topological Diameter = 10 Bond(s)
r = 10 Bond(s) Molecular Topology: Total Connectivity = 0.00212629317949929
0.00491046375823991 Molecular Topology: Total Valence Connectivity = 1.44675925925926E-05
ctivity = 4.09205313186659E-05 Molecular Topology: Wiener Index = 780
-----------------------------------------
 *****************************
ctanol/Water] Log(p)
*****************************

27,21(1987).

t.Sci.,29,163(1989).

*****************************

*****************************

27,21(1987).
t.Sci.,29,163(1989).

*****************************

*****************************

*****************************

*****************************

*****************************

*****************************
*****************************

*****************************

tm: 311.30 [J/(mol.K)]

ngstroms Squared
ngstroms Squared
247.597 Angstroms Cubed

), 282.14 (1.2%), 282.14 (1.0%)

>H₂₀O₅

tom: 20, pKa:4.15078 Log Units

troms Squared

9317949929
44675925925926E-05