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

Value	Source 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

Link	Resource description
DTXSID6022472	US EPA CompTox Dashboard