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:898
Name:3,3-Dimethyl-2-butanone
Description:
Labels:
CAS:75-97-8
InChi Code:InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.2

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.73

experimental value

-0.75

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

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