- InChI
- InChI=1S/C14H9BrN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h1-9H
- InChI Key
- CNLVYZSUMYQALH-UHFFFAOYSA-N
- Formula
- C14H9BrN2O
- SMILES
-
Brc1ccc(-c2nnc(-c3ccccc3)o2)cc
1 - Molecular Weight1
- 301.14
- CAS
- 21510-43-0
- Other Names
-
- 1,3,4-Oxadiazole, 2-(4-bromophenyl)-5-phenyl-
- ω : Acentric Factor.
- 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 | 0.5540 | Relay (1.0) Calculated Property | |
| ΔfG° | 330.94 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | 270.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 110.81 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.87 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.166 | Crippen Calculated Property | |
| McVol | 184.470 | ml/mol | McGowan Calculated Property |
| Pc | 3911.81 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 660.39 | K | Relay (1.0) Calculated Property |
| Tc | 950.70 | K | Relay (1.0) Calculated Property |
| Tfus | 367.18 | K | Relay (1.0) Calculated Property |
| Vc | 0.701 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 2-(4-Bromophenyl)-5-phenyl-1,3,4-oxadiazole.
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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