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:78
Name:2-Hexyne
Description:InChI codes were generated with JChem for Excel
Labels:
CAS:
InChi Code:InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3

Properties

lnH: Henry's law constant as lnH

ValueSource or prediction
3.34

experimental value

4.66

Eq16: TSA model for hydrocarbons (Training set)

4.41

Eq18: CHSA model for hydrocarbons (Training set)

3.76

Eq19: COSA model for hydrocarbons (Training set)

3.7

ANN: Neural network model for hydrocarbons (Training set)

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