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: | 1989 | |
|---|---|---|
| Name: | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(Perfluoro-n-octyl)ethanol | |
| Labels: | ||
| CAS: | 678-39-7 | |
| InChi Code: | InChI=1S/C10H5F17O/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h28H,1-2H2 |
Properties
M15.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| -0.83 |
experimental value |
| -0.5072 |
Tab2.Model_15: PFC solubility in water (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -1.299 |
experimental value |
| -1.2786 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID7029904 | US EPA CompTox Dashboard |