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: | 1990 | |
|---|---|---|
| Name: | 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-(perfluorodecyl)ethanol, | |
| Labels: | ||
| CAS: | 865-86-1 | |
| InChi Code: | InChI=1S/C12H5F21O/c13-3(14,1-2-34)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h34H,1-2H2 |
Properties
M15.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| -1.96 |
experimental value |
| -2.0247 |
Tab2.Model_15: PFC solubility in water (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| -2.87 |
experimental value |
| -2.0954 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2029905 | US EPA CompTox Dashboard |