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:	006085-94-5
	Name:	1-(phenylmethyl)-1,2,4-triazole
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	6085-94-5
	InChi Code:	InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2

Properties

MP: Melting point [°C]

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

logKow: Octanol/water partition coefficient as logKow

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