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:55
Name:2,3-Dimethyl-2-butene
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
4.33

experimental value

4.49

Eq16: TSA model for hydrocarbons (Training set)

4.48

Eq18: CHSA model for hydrocarbons (Training set)

4.54

Eq19: COSA model for hydrocarbons (Training set)

4.41

ANN: Neural network model for hydrocarbons (Training set)

Links to External Resources