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:946
Name:3-Pentanone
Description:
Labels:
CAS:96-22-0
InChi Code:InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
0.82

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.28

experimental value

-0.35

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

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