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:911
Name:3,3-Dimethyl-2-butanol
Description:
Labels:
CAS:464-07-3
InChi Code:InChI=1S/C6H14O/c1-5(7)6(2,3)4/h5,7H,1-4H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.47

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.62

experimental value

-0.9

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