10967/150 - QDB Compounds

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Modarresi, H.; Modarress, H.; Dearden, J.C. Henry’s law constant of hydrocarbons in air–water system: The cavity ovality effect on the non-electrostatic contribution term of solvation free energy. SAR QSAR Environ. Res. 2005, 16, 461–482.

Compound

ID:129
Name:3-Ethylpentane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.16

experimental value

4.87

Eq16: TSA model for hydrocarbons (Training set)

5.05

Eq18: CHSA model for hydrocarbons (Training set)

5.22

Eq19: COSA model for hydrocarbons (Training set)

5.08

ANN: Neural network model for hydrocarbons (Training set)

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