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:429
Name:Tert-butylbenzene
Description:
Labels:
CAS:98-06-6
InChi Code:InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3

Properties

MlogP: Measured octanol/water partition coefficient as logP

ValueSource or prediction
4.11

experimental value

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-3.66

experimental value

-3.47

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

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