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:913
Name:Isopropyl acetate
Description:Name was changed. Original name was: Isopropylacetate
Labels:
CAS:108-21-4
InChi Code:InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
1.22

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-0.6

experimental value

-0.74

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

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