10967/173 - QDB Compounds

QsarDB Repository

Bhhatarai, B.; Gramatica, P. Prediction of Aqueous Solubility, Vapor Pressure and Critical Micelle Concentration for Aquatic Partitioning of Perfluorinated Chemicals. Environ. Sci. Technol. 2011, 45, 8120–8128.

Compound

ID:74
Name:(2E)-octafluorobut-2-ene
Description:"Structures were downloaded from PubChem or from SciFinder" "IUPAC names were generated from InChI codes with InstantJChem"
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

logVP: Vapour pressure as logVP [log(mm Hg)]

ValueSource or prediction
3.3

experimental value

3.14

Eq2: Model for perfluorinated chemicals (Training set)

logCMC: Critical micelle concentration as logCMC [log(mol/L)]

ValueSource or prediction
0.31

Eq3a: Model for perfluorinated chemicals (Testing set (inside of the AD))

logAqS: Aqueous solubility as logAqS [log(mg/L)]

ValueSource or prediction
1.9

Eq1: Model for perfluorinated chemicals (Testing set (inside of the AD))