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:101
Name:3,3-Dimethylpentane
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C7H16/c1-5-7(3,4)6-2/h5-6H2,1-4H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
5.01

experimental value

4.73

Eq16: TSA model for hydrocarbons (Training set)

4.86

Eq18: CHSA model for hydrocarbons (Training set)

5.26

Eq19: COSA model for hydrocarbons (Training set)

5.09

ANN: Neural network model for hydrocarbons (Validation set)

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