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:81
Name:2-Methyl-1-pentene
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
4.19

experimental value

4.54

Eq16: TSA model for hydrocarbons (Training set)

4.62

Eq18: CHSA model for hydrocarbons (Training set)

4.81

Eq19: COSA model for hydrocarbons (Training set)

4.7

ANN: Neural network model for hydrocarbons (Validation set)