10967/188 - QDB Compounds

QsarDB Repository

Ran, Y.; He, Y.; Yang, G.; Johnson, J. L. H.; Yalkowsky, S. H. Estimation of aqueous solubility of organic compounds by using the general solubility equation. Chemosphere 2002, 48, 487–509.

Compound

ID:982
Name:1,1,1-Trifluoro-2-propanol
Description:
Labels:
CAS:374-01-6
InChi Code:InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
0.71

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
0.3

experimental value

-0.33

Eq.1: General solubility equation (Test set to verify GSE)