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: | 1944 | |
|---|---|---|
| Name: | hexafluorobut-2-yne | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Hexafluoro-2-butyne | |
| Labels: | ||
| CAS: | 692-50-2 | |
| InChi Code: | InChI=1S/C4F6/c5-3(6,7)1-2-4(8,9)10 |
Properties
M13.pLC50: Acute inhalation toxicity in rat as log(1/LC50) [-log(mmol/m^3)] i
| Value | Source or prediction |
|---|---|
| 3.3011 |
experimental value |
| 2.8116 |
Tab2.Model_13: PFC inal. rat LC50 (Training set) |