- InChI
- InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChI Key
- STXAVEHFKAXGOX-UHFFFAOYSA-N
- Formula
- C7H4BrN
- SMILES
- N#Cc1cccc(Br)c1
- Molecular Weight1
- 182.02
- CAS
- 6952-59-6
- Other Names
-
- 1-Bromo-3-cyanobenzene
- 3-Bromobenzoic acid nitrile
- 3-bromobenzonitrile
- 3-cyanophenyl bromide
- Benzonitrile, m-bromo-
- NSC 59731
- m-bromobenzonitrile
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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).
- Tboilr : Boiling point at reduced pressure (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 |
|---|---|---|---|
| ΔfG° | 258.34 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 228.46 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 14.33 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.03 | kJ/mol | Joback Calculated Property |
| log10WS | -2.99 | Crippen Calculated Property | |
| logPoct/wat | 2.321 | Crippen Calculated Property | |
| McVol | 104.610 | ml/mol | McGowan Calculated Property |
| Pc | 4271.86 | kPa | Joback Calculated Property |
| Tboil | [498.00; 498.20] | K |
|
| Tboil | 498.20 | K | NIST |
| Tboil | 498.00 | K | NIST |
| Tc | 812.58 | K | Joback Calculated Property |
| Tfus | [311.50; 312.65] | K |
|
| Tfus | 312.65 | K | Thermod... |
| Tfus | 311.50 ± 0.50 | K | NIST |
| Vc | 0.407 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [188.17; 226.35] | J/mol×K | [559.46; 812.58] |
|
| Cp,gas | 188.17 | J/mol×K | 559.46 | Joback Calculated Property |
| Cp,gas | 195.99 | J/mol×K | 601.65 | Joback Calculated Property |
| Cp,gas | 203.16 | J/mol×K | 643.83 | Joback Calculated Property |
| Cp,gas | 209.74 | J/mol×K | 686.02 | Joback Calculated Property |
| Cp,gas | 215.77 | J/mol×K | 728.21 | Joback Calculated Property |
| Cp,gas | 221.29 | J/mol×K | 770.39 | Joback Calculated Property |
| Cp,gas | 226.35 | J/mol×K | 812.58 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 391.60 | K | 2.70 | NIST |
Similar Compounds
Find more compounds similar to Benzonitrile, 3-bromo-.
Sources
- Crippen Method
- Crippen Method
- Thermodynamic and aromaticity studies for the assessment of the halogen...cyano interactions on Iodobenzonitrile
- Joback Method
- McGowan Method
- NIST Webbook
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