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:184
Name:trans-2-Heptene
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C7H14/c1-3-5-7-6-4-2/h3,5H,4,6-7H2,1-2H3/b5-3+

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
4.55

experimental value

5.1

Eq16: TSA model for hydrocarbons (Training set)

5.11

Eq18: CHSA model for hydrocarbons (Training set)

4.58

Eq19: COSA model for hydrocarbons (Training set)

4.51

ANN: Neural network model for hydrocarbons (Training set)