10967/150 - QDB Compounds

QsarDB Repository

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:51
Name:2,3,5-Trimethylhexane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-7(2)6-9(5)8(3)4/h7-9H,6H2,1-5H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.52

experimental value

5.41

Eq16: TSA model for hydrocarbons (Training set)

5.39

Eq18: CHSA model for hydrocarbons (Training set)

5.46

Eq19: COSA model for hydrocarbons (Training set)

5.53

ANN: Neural network model for hydrocarbons (Validation set)