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: | 094361-06-5 | |
|---|---|---|
| Name: | 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol | |
| Description: | InChI code and name were downloaded from http://cactus.nci.nih.gov | |
| Labels: | ||
| CAS: | 94361-06-5 | |
| InChi Code: | InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 |
Properties
logWS: Aqueous solubility as logWS [mg/L]
| Value | Source or prediction |
|---|---|
| 2.146 |
experimental value |
| 1.55 |
Eq1: Model for aqueous solubility (Training set) |
logVP: Vapour pressure as logVP [mm Hg]
| Value | Source or prediction |
|---|---|
| -6.59 |
experimental value |
| -6.35 |
Eq3: Model for vapor pressure (Training set) |
MP: Melting point [°C]
| Value | Source or prediction |
|---|---|
| 107.5 |
experimental value |
| 124.06 |
Eq4: Model for melting point (Training set) |
logKow: Octanol/water partition coefficient as logKow
| Value | Source or prediction |
|---|---|
| 2.9 |
experimental value |
| 3.33 |
Eq2: Model for octanol/water partition coefficient (Training set) |