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: | 1988 | |
|---|---|---|
| Name: | 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(Perfluorohexyl)ethanol | |
| Labels: | ||
| CAS: | 647-42-7 | |
| InChi Code: | InChI=1S/C8H5F13O/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h22H,1-2H2 |
Properties
M15.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 1.27 |
experimental value |
| 1.0102 |
Tab2.Model_15: PFC solubility in water (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -0.462 |
experimental value |
| -0.4618 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID5044572 | US EPA CompTox Dashboard |