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:	068049-83-2
	Name:	2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,5-a]pyridin-3-one
	Description:	InChI code and name were downloaded from http://cactus.nci.nih.gov
	Labels:
	CAS:	68049-83-2
	InChi Code:	InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2

Properties

logWS: Aqueous solubility as logWS [mg/L]

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

logVP: Vapour pressure as logVP [mm Hg]

Value	Source or prediction
-11.12	experimental value
-10.68	Eq3: Model for vapor pressure (Training set)

MP: Melting point [°C]

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