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: | 98 | |
|---|---|---|
| Name: | 3,3-Dimethyl-1-butene | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3 |
Properties
lnH: Henry's law constant as lnH
| Value | Source or prediction |
|---|---|
| 4.28 |
experimental value |
| 4.47 |
Eq16: TSA model for hydrocarbons (Training set) |
| 4.41 |
Eq18: CHSA model for hydrocarbons (Training set) |
| 4.5 |
Eq19: COSA model for hydrocarbons (Training set) |
| 4.35 |
ANN: Neural network model for hydrocarbons (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1027211 | US EPA CompTox Dashboard |