- InChI
- InChI=1S/C8H7N3/c1-2-4-7(5-3-1)8-6-9-11-10-8/h1-6H,(H,9,10,11)
- InChI Key
- LUEYUHCBBXWTQT-UHFFFAOYSA-N
- Formula
- C8H7N3
- SMILES
- c1ccc(-c2c[nH]nn2)cc1
- Molecular Weight1
- 145.16
- CAS
- 1680-44-0
- Other Names
-
- v-Triazole, 4-phenyl-
- 4-Phenyl-1H-1,2,3-triazole
- 4-Phenyl-1,2,3-triazole
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4249 | Relay (... Calculated Property | |
| ΔcH°solid | -4296.50 | kJ/mol | NIST |
| ΔfG° | 375.75 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 367.27 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 89.02 | kJ/mol | Relay (... Calculated Property |
| IE | 8.89 | eV | Relay (... Calculated Property |
| log10WS | -1.18 | Relay (... Calculated Property | |
| logPoct/wat | 0.990 | Crippen Calculated Property | |
| McVol | 110.300 | ml/mol | McGowan Calculated Property |
| Pc | 5690.68 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 602.58 | K | Relay (... Calculated Property |
| Tc | 834.45 | K | Relay (... Calculated Property |
| Tfus | 385.74 | K | Relay (... Calculated Property |
| Vc | 0.431 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1H-1,2,3-Triazole, 4-phenyl-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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