10967/188 - QDB Compounds

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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:634
Name:Khellin
Description:
Labels:
CAS:82-02-0
InChi Code:InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-2.4

experimental value

-3.36

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

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