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: | 111 | |
|---|---|---|
| Name: | 3-Ethyl-2,2,3-trimethylpentane | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C10H22/c1-7-10(6,8-2)9(3,4)5/h7-8H2,1-6H3 |
Properties
lnH: Henry's law constant as lnH
| Value | Source or prediction |
|---|---|
| 5.92 |
experimental value |
| 5.28 |
Eq16: TSA model for hydrocarbons (Training set) |
| 5.16 |
Eq18: CHSA model for hydrocarbons (Training set) |
| 5.73 |
Eq19: COSA model for hydrocarbons (Training set) |
| 5.71 |
ANN: Neural network model for hydrocarbons (Validation set) |