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:46
Name:2,3,4,5-Tetramethylhexane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-7(2)9(5)10(6)8(3)4/h7-10H,1-6H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.73

experimental value

5.56

Eq16: TSA model for hydrocarbons (Training set)

5.46

Eq18: CHSA model for hydrocarbons (Training set)

5.61

Eq19: COSA model for hydrocarbons (Training set)

5.68

ANN: Neural network model for hydrocarbons (Training set)