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:	083657-24-3
	Name:	1-(2,4-dichlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol(E)-1-(2,4-dichlorophenyl)-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:	83657-24-3
	InChi Code:	InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+

Properties

logWS: Aqueous solubility as logWS [mg/L]

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

MP: Melting point [°C]

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

logKow: Octanol/water partition coefficient as logKow

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