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: | 1956 | |
|---|---|---|
| Name: | 2,2,3,3,4,4,4-heptafluorobutan-1-ol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 2,2,3,3,4,4,4-Heptafluoro-1-butanol | |
| Labels: | ||
| CAS: | 375-01-9 | |
| InChi Code: | InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2 |
Properties
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 1.741 |
experimental value |
| 2.1656 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 1.52 |
experimental value |
| 1.675 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID4059914 | US EPA CompTox Dashboard |