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:113
Name:Di(2-ethylhexyl)-phthalate
Description:
Labels:
CAS:117-81-7
InChi Code:InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
7.45

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-6.96

experimental value

-8.21

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

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