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:307
Name:1,2,3-Trimethylbenzene
Description:
Labels:Training
CAS:526-73-8
InChi Code:InChI=1/C9H12/c1-7-5-4-6-8(2)9(7)3/h4-6H,1-3H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
2.8

experimental value

2.88

Eq1: Best externally predictive model (Training set)

2.86

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

3.03

Tab2-9: Correlation with logKow (Training set)

2.74

Tab2-10: Correlation with logSw (Training set)

3.21

Tab2-11: logKow and aromaticity (Training set)

2.89

Tab2-12: logSw and aromaticity (Training set)

Links to External Resources