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:271
Name:2,2,4-Trimethylpentane
Description:
Labels:
CAS:540-84-1
InChi Code:InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

Properties

logSobs: Aqueous solubility as logS [mol/L]

ValueSource or prediction
-4.67

experimental value

-4.04

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

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