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: | 1931 | |
|---|---|---|
| Name: | (2E)-octafluorobut-2-ene | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Perfluorobut-2-ene | |
| Labels: | ||
| CAS: | 360-89-4 | |
| InChi Code: | InChI=1S/C4F8/c5-1(3(7,8)9)2(6)4(10,11)12/b2-1+ |
Properties
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 3.3926 |
experimental value |
| 3.8534 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |
M16.logVP: Vapor pressure as log(VP) [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 3.301 |
experimental value |
| 2.838 |
Tab2.Model_16: PFC vapor pressure (Training set) |