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:112
Name:3-Ethyl-2,2,4-trimethylpentane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C10H22/c1-7-9(8(2)3)10(4,5)6/h8-9H,7H2,1-6H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.78

experimental value

5.45

Eq16: TSA model for hydrocarbons (Training set)

5.34

Eq18: CHSA model for hydrocarbons (Training set)

5.69

Eq19: COSA model for hydrocarbons (Training set)

5.72

ANN: Neural network model for hydrocarbons (Validation set)