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:	119126-15-7
	Name:	1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	119126-15-7
	InChi Code:	InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30)

Properties

logWS: Aqueous solubility as logWS [mg/L]

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

logVP: Vapour pressure as logVP [mm Hg]

Value	Source or prediction
-6.82	experimental value
-7.87	Eq3: Model for vapor pressure (Training set)

MP: Melting point [°C]

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