Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1992 | |
|---|---|---|
| Name: | 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(Perfluorobutyl)ethanol | |
| Labels: | ||
| CAS: | 2043-47-2 | |
| InChi Code: | InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2 |
Properties
M15.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.99 |
experimental value |
| 2.5277 |
Tab2.Model_15: PFC solubility in water (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 0.206 |
experimental value |
| 0.355 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1062122 | US EPA CompTox Dashboard |