- InChI
- InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
- InChI Key
- GJQBHOAJJGIPRH-UHFFFAOYSA-N
- Formula
- C8H5NO
- SMILES
- N#CC(=O)c1ccccc1
- Molecular Weight1
- 131.13
- CAS
- 613-90-1
- Other Names
-
- Benzeneacetonitrile, .alpha.-oxo-
- Benzoyl cyanide
- Benzoyl nitrile
- Glyoxylonitrile, phenyl-
- Phenylglyoxylonitrile
- «alpha»-Oxobenzeneacetonitrile
- «alpha»-Tolunitrile, «alpha»-oxo-
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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).
- Pvap : Vapor 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 | 0.4671 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3936.00; -3901.50] | kJ/mol |
|
| ΔcH°solid | -3901.50 ± 0.30 | kJ/mol | NIST |
| ΔcH°solid | -3936.00 | kJ/mol | NIST |
| EA | 1.13 ± 0.09 | eV | NIST |
| ΔfG° | 133.15 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 117.50 | kJ/mol | NIST |
| ΔfH°solid | [38.90; 73.20] | kJ/mol |
|
| ΔfH°solid | 38.90 ± 0.30 | kJ/mol | NIST |
| ΔfH°solid | 73.20 | kJ/mol | NIST |
| ΔfusH° | 13.62 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [78.70; 78.70] | kJ/mol |
|
| ΔsubH° | 78.70 ± 4.20 | kJ/mol | NIST |
| ΔsubH° | 78.70 | kJ/mol | NIST |
| ΔsubH° | 78.70 ± 4.20 | kJ/mol | NIST |
| ΔsubH° | 78.70 | kJ/mol | NIST |
| ΔvapH° | 62.53 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.08 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.44 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.393 | Crippen Calculated Property | |
| McVol | 102.770 | ml/mol | McGowan Calculated Property |
| Pc | 3824.55 | kPa | Joback Calculated Property |
| Tboil | 479.20 | K | NIST |
| Tc | 737.39 | K | Relay (1.0) Calculated Property |
| Tfus | 305.65 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.381 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 52.00 | kJ/mol | 399.50 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [120.24; 279.03] | 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 | -1.39300e+01 | |||
| Coefficient B | 5.91700e-01 | |||
| Coefficient C | -3.92900e-04 | |||
| Coefficient D | 9.41600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 120.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 150.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 176.73 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 199.54 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 219.12 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 235.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 249.79 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 261.47 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 271.12 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 279.03 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.13; 99.96] | kPa | [317.70; 481.00] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.58407e+01 | |||
| Coefficient B | -4.95389e+03 | |||
| Coefficient C | -4.01030e+01 | |||
| Reference | Stull, 1947 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 317.70 | |||
| Temperature range, max. | 481.00 | |||
| Pvap | 0.13 | kPa | 317.70 | Calculated Property |
| Pvap | 0.40 | kPa | 335.84 | Calculated Property |
| Pvap | 1.06 | kPa | 353.99 | Calculated Property |
| Pvap | 2.51 | kPa | 372.13 | Calculated Property |
| Pvap | 5.44 | kPa | 390.28 | Calculated Property |
| Pvap | 10.92 | kPa | 408.42 | Calculated Property |
| Pvap | 20.54 | kPa | 426.57 | Calculated Property |
| Pvap | 36.49 | kPa | 444.71 | Calculated Property |
| Pvap | 61.71 | kPa | 462.86 | Calculated Property |
| Pvap | 99.96 | kPa | 481.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, «alpha»-oxo-.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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