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: | 120 | |
|---|---|---|
| Name: | 3-Ethyl-2-methylhexane | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3 |
Properties
lnH: Henry's law constant as lnH
| Value | Source or prediction |
|---|---|
| 5.56 |
experimental value |
| 5.48 |
Eq16: TSA model for hydrocarbons (Training set) |
| 5.5 |
Eq18: CHSA model for hydrocarbons (Training set) |
| 5.45 |
Eq19: COSA model for hydrocarbons (Training set) |
| 5.52 |
ANN: Neural network model for hydrocarbons (Validation set) |