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:	083657-17-4
	Name:	(E,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	83657-17-4
	InChi Code:	InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1

Properties

logWS: Aqueous solubility as logWS [mg/L]

Value	Source or prediction
0.925	experimental value
1.73	Eq1: Model for aqueous solubility (Training set)

MP: Melting point [°C]

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