10967/135 - QDB Compounds

QsarDB Repository

Gramatica, P.; Giani, E.; Papa, E. Statistical external validation and consensus modeling: A QSPR case study for Koc prediction. J. Mol. Graph. Model. 2007, 25, 6, 755–766.

Compound

ID:339
Name:Ethyl 3,5-dinitrobenzoate
Description:
Labels:Training
CAS:618-71-3
InChi Code:InChI=1/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.7

experimental value

2.01

Eq1: Best externally predictive model (Training set)

2.19

Eq2: Full model, including all data (Training set)

2.12

Tab2-9: Correlation with logKow (Training set)

2.47

Tab2-10: Correlation with logSw (Training set)

2.1

Tab2-11: logKow and aromaticity (Training set)

2.44

Tab2-12: logSw and aromaticity (Training set)

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