Bhhatarai, B.; Gramatica, P. Modelling physico-chemical properties of (benzo)triazoles, and screening for environmental partitioning. Water Res. 2011, 45, 3, 1463–1471.

Compound

	ID:	002440-22-4
	Name:	2-(benzotriazol-2-yl)-4-methylphenol
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	2440-22-4
	InChi Code:	InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

Properties

MP: Melting point [°C]

Value	Source or prediction
132	experimental value
158.51	Eq4: Model for melting point (Training set)

logKow: Octanol/water partition coefficient as logKow

Value	Source or prediction
4.31	experimental value
4.19	Eq2: Model for octanol/water partition coefficient (Training set)