10967/150 - QDB Compounds

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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:126
Name:3-Ethyl-4-methylhexane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.59

experimental value

5.38

Eq16: TSA model for hydrocarbons (Training set)

5.41

Eq18: CHSA model for hydrocarbons (Training set)

5.62

Eq19: COSA model for hydrocarbons (Training set)

5.59

ANN: Neural network model for hydrocarbons (Validation set)