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: | 52 | |
|---|---|---|
| Name: | 2,3,6-Trimethylheptane | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-8(2)6-7-10(5)9(3)4/h8-10H,6-7H2,1-5H3 |
Properties
lnH: Henry's law constant as lnH
| Value | Source or prediction |
|---|---|
| 5.69 |
experimental value |
| 5.79 |
Eq16: TSA model for hydrocarbons (Training set) |
| 5.72 |
Eq18: CHSA model for hydrocarbons (Training set) |
| 5.61 |
Eq19: COSA model for hydrocarbons (Training set) |
| 5.71 |
ANN: Neural network model for hydrocarbons (Validation set) |