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:978
Name:2,4-Pentanedione
Description:
Labels:
CAS:123-54-6
InChi Code:InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
0.4

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
0.22

experimental value

0.96

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

Links to External Resources