- InChI
- InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
- InChI Key
- LJANCPRIUMHGJE-UHFFFAOYSA-N
- Formula
- C9H6BrNO
- SMILES
- N#Cc1ccc(C(=O)CBr)cc1
- Molecular Weight1
- 224.05
- CAS
- 20099-89-2
- Other Names
-
- 4-Cyanophenacyl bromide
- p-Bromoacetylbenzonitrile
- Benzonitrile, 4-(2-bromoacetyl)-
- 4-(2-Bromoacety)-BenZonitrile
- 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).
- 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° | 146.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 74.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 21.11 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.23 | kJ/mol | Joback Calculated Property |
| IE | 9.90 | eV | NIST |
| log10WS | -2.92 | Crippen Calculated Property | |
| logPoct/wat | 2.136 | Crippen Calculated Property | |
| McVol | 134.360 | ml/mol | McGowan Calculated Property |
| Pc | 3633.35 | kPa | Joback Calculated Property |
| Tboil | 659.09 | K | Joback Calculated Property |
| Tc | 907.81 | K | Joback Calculated Property |
| Tfus | 404.85 | K | Joback Calculated Property |
| Vc | 0.525 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [283.01; 325.72] | J/mol×K | [659.09; 907.81] | 
|
| Cp,gas | 283.01 | J/mol×K | 659.09 | Joback Calculated Property |
| Cp,gas | 291.76 | J/mol×K | 700.54 | Joback Calculated Property |
| Cp,gas | 299.80 | J/mol×K | 742.00 | Joback Calculated Property |
| Cp,gas | 307.16 | J/mol×K | 783.45 | Joback Calculated Property |
| Cp,gas | 313.90 | J/mol×K | 824.90 | Joback Calculated Property |
| Cp,gas | 320.07 | J/mol×K | 866.35 | Joback Calculated Property |
| Cp,gas | 325.72 | J/mol×K | 907.81 | Joback Calculated Property |
Similar Compounds
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)
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