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: | 1938 | |
|---|---|---|
| Name: | 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: octafluorotoluene | |
| Labels: | ||
| CAS: | 434-64-0 | |
| InChi Code: | InChI=1S/C7F8/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10 |
Properties
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 2.3157 |
experimental value |
| 3.3292 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 1.462 |
experimental value |
| 2.838 |
Tab2.Model_16: PFC vapor pressure (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1059993 | US EPA CompTox Dashboard |