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:696
Name:2-Octanone
Description:
Labels:
CAS:111-13-7
InChi Code:InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
2.37

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.05

experimental value

-1.94

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

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