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:79
Name:2-Methyl-1-butene
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
4.21

experimental value

4.17

Eq16: TSA model for hydrocarbons (Training set)

4.27

Eq18: CHSA model for hydrocarbons (Training set)

4.63

Eq19: COSA model for hydrocarbons (Training set)

4.56

ANN: Neural network model for hydrocarbons (Training set)