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: | 157 | |
|---|---|---|
| Name: | 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol | |
| Description: | "Structures were downloaded from PubChem or from SciFinder" "IUPAC names were generated from InChI codes with InstantJChem" | |
| Labels: | ||
| CAS: | 2043-47-2 | |
| InChi Code: | InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2 |
Properties
logVP: Vapour pressure as logVP [log(mm Hg)]
| Value | Source or prediction |
|---|---|
| 0.21 |
experimental value |
| 0.39 |
Eq2: Model for perfluorinated chemicals (Training set) |
logCMC: Critical micelle concentration as logCMC [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -0.45 |
Eq3a: Model for perfluorinated chemicals (Testing set (inside of the AD)) |
logAqS: Aqueous solubility as logAqS [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.99 |
experimental value |
| 2.1 |
Eq1: Model for perfluorinated chemicals (Training set) |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID1062122 | US EPA CompTox Dashboard |