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: | 002440-22-4 | |
|---|---|---|
| Name: | 2-(benzotriazol-2-yl)-4-methylphenol | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 2440-22-4 | |
| InChi Code: | InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3 |
Properties
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 132 |
experimental value |
| 158.51 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 4.31 |
experimental value |
| 4.19 |
Eq2: Model for octanol/water partition coefficient (Training set) |