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: | 000095-14-7 | |
|---|---|---|
| Name: | 2H-Benzotriazole | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 95-14-7 | |
| InChi Code: | InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9) |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 4.297 |
experimental value |
| 4.57 |
Eq1: Model for aqueous solubility (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 100 |
experimental value |
| 176.81 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 1.44 |
experimental value |
| 1.95 |
Eq2: Model for octanol/water partition coefficient (Training set) |