- InChI
- InChI=1S/C8H6BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
- InChI Key
- BVCOJESIQPNOIF-UHFFFAOYSA-N
- Formula
- C8H6BrN
- SMILES
- N#CCc1ccccc1Br
- Molecular Weight1
- 196.04
- CAS
- 19472-74-3
- Other Names
-
- 2-Bromobenzyl cyanide
- Benzeneacetonitrile, 2-bromo-
- Acetonitrile, (o-bromophenyl)-
- o-Bromobenzyl cyanide
- UN 1694
- ω : Acentric Factor.
- 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).
- 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).
- 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 |
|---|---|---|---|
| ω | 0.4587 | Relay (1.0) Calculated Property | |
| ΔfG° | 266.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 216.84 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.515 | Crippen Calculated Property | |
| McVol | 118.700 | ml/mol | McGowan Calculated Property |
| Pc | 3782.33 | kPa | Joback Calculated Property |
| Tboil | 542.51 | K | Relay (1.0) Calculated Property |
| Tc | 785.68 | K | Relay (1.0) Calculated Property |
| Tfus | 325.78 | K | Relay (1.0) Calculated Property |
| Vc | 0.415 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [230.81; 275.58] | J/mol×K | [582.34; 829.92] | 
|
| Cp,gas | 230.81 | J/mol×K | 582.34 | Joback Calculated Property |
| Cp,gas | 239.86 | J/mol×K | 623.60 | Joback Calculated Property |
| Cp,gas | 248.22 | J/mol×K | 664.87 | Joback Calculated Property |
| Cp,gas | 255.92 | J/mol×K | 706.13 | Joback Calculated Property |
| Cp,gas | 263.01 | J/mol×K | 747.39 | Joback Calculated Property |
| Cp,gas | 269.55 | J/mol×K | 788.66 | Joback Calculated Property |
| Cp,gas | 275.58 | J/mol×K | 829.92 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 413.70 | K | 1.70 | NIST |
Similar Compounds
Find more compounds similar to 2-Bromophenylacetonitrile.
Sources
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