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:173
Name:n-Butylbenzene
Description:was n-Buthylbenzene
Labels:Validation
CAS:104-51-8
InChi Code:InChI=1/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3

Properties

logKoc: logarithm of soil sorption coefficient i

ValueSource or prediction
3.4

experimental value

3.1

Eq1: Best externally predictive model (Validation set)

3.06

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

3.52

Tab2-9: Correlation with logKow (Validation set)

3.19

Tab2-10: Correlation with logSw (Validation set)

3.61

Tab2-11: logKow and aromaticity (Validation set)

3.27

Tab2-12: logSw and aromaticity (Validation set)

Links to External Resources