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) |