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:101
Name:2,2,2-trifluoroacetyl 2,2,2-trifluoroacetate
Description:"Structures were downloaded from PubChem or from SciFinder" "IUPAC names were generated from InChI codes with InstantJChem"
Labels:
CAS:407-25-0
InChi Code:InChI=1S/C4F6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10

Properties

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

ValueSource or prediction
1.62

experimental value

1.86

Eq2: Model for perfluorinated chemicals (Training set)

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

ValueSource or prediction
0.25

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

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

ValueSource or prediction
2.27

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