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:55
Name:decafluorobutane
Description:"Structures were downloaded from PubChem or from SciFinder" "IUPAC names were generated from InChI codes with InstantJChem"
Labels:
CAS:355-25-9
InChi Code:InChI=1S/C4F10/c5-1(6,3(9,10)11)2(7,8)4(12,13)14

Properties

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

ValueSource or prediction
3.3

experimental value

3.65

Eq2: Model for perfluorinated chemicals (Training set)

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

ValueSource or prediction
-0.24

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

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

ValueSource or prediction
0.71

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

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