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: | 6 | |
|---|---|---|
| Name: | 1-Heptyne | |
| Description: | InChI codes were generated with JChem for Excel | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3 |
Properties
lnH: Henry's law constant as lnH
| Value | Source or prediction |
|---|---|
| 3.59 |
experimental value |
| 4.97 |
Eq16: TSA model for hydrocarbons (Training set) |
| 4.48 |
Eq18: CHSA model for hydrocarbons (Training set) |
| 3.74 |
Eq19: COSA model for hydrocarbons (Training set) |
| 3.74 |
ANN: Neural network model for hydrocarbons (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5060857 | US EPA CompTox Dashboard |