- InChI
- InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
- InChI Key
- NHWQMJMIYICNBP-UHFFFAOYSA-N
- Formula
- C7H4ClN
- SMILES
- N#Cc1ccccc1Cl
- Molecular Weight1
- 137.57
- CAS
- 873-32-5
- Other Names
-
- Benzonitrile, o-chloro-
- o-Chlorobenzonitrile
- o-Chlorocyanobenzene
- o-Cyanochlorobenzene
- 2-Chlorobenzonitrile
- o-Chlorbenzonitril
- Nitril kyseliny o-chlorbenzoove
- 2-Chlorobenzoic acid nitrile
- 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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).
- Inp : Non-polar retention indices.
- 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 | 0.3671 | Relay (1.0) Calculated Property | |
| ΔfG° | 232.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 178.67 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.26 ± 0.06 | eV | NIST |
| log10WS | -2.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.212 | Crippen Calculated Property | |
| McVol | 99.350 | ml/mol | McGowan Calculated Property |
| Pc | 3736.23 | kPa | Joback Calculated Property |
| Inp | 1117.00 | NIST | |
| Tboil | 505.20 | K | NIST |
| Tc | 753.44 | K | Relay (1.0) Calculated Property |
| Tfus | 332.89 | K | Relay (1.0) Calculated Property |
| Vc | 0.361 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 53.50 | kJ/mol | 432.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [114.05; 243.65] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 6.81000e+00 | |||
| Coefficient B | 4.72000e-01 | |||
| Coefficient C | -3.10560e-04 | |||
| Coefficient D | 7.54000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 114.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 138.26 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 159.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 177.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 193.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 207.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 218.94 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 228.68 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 236.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 243.65 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzonitrile, 2-chloro-.
Sources
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