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:30
Name:2,2,5-Trimethylheptane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-6-9(2)7-8-10(3,4)5/h9H,6-8H2,1-5H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.68

experimental value

5.77

Eq16: TSA model for hydrocarbons (Training set)

5.67

Eq18: CHSA model for hydrocarbons (Training set)

5.54

Eq19: COSA model for hydrocarbons (Training set)

5.69

ANN: Neural network model for hydrocarbons (Validation set)