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: | 1943 | |
|---|---|---|
| Name: | hexafluoropropan-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: hexafluoroacetone | |
| Labels: | ||
| CAS: | 684-16-2 | |
| InChi Code: | InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9 |
Properties
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 2.7808 |
experimental value |
| 3.7384 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M14.pLD50: Acute oral toxicity in rat as log(1/LD50) [-log(mmol/kg)] i
| Value | Source or prediction |
|---|---|
| 2.939 |
experimental value |
| 2.5598 |
Tab2.Model_14: PFC oral rat LD50 (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 3.348 |
experimental value |
| 3.2464 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID9043778 | US EPA CompTox Dashboard |