- 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
-
- Glyoxylonitrile, phenyl-
- «alpha»-Oxobenzeneacetonitrile
- «alpha»-Tolunitrile, «alpha»-oxo-
- Benzoyl cyanide
- Benzoyl nitrile
- Phenylglyoxylonitrile
- 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).
- 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 |
|---|---|---|---|
| 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 |
| ΔvapH° | 52.90 | kJ/mol | Joback Calculated Property |
| log10WS | -2.00 | Crippen 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 | 805.54 | K | Joback Calculated Property |
| Tfus | 321.26 | K | Joback Calculated Property |
| Vc | 0.407 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [211.96; 256.98] | J/mol×K | [565.07; 805.54] |
|
| Cp,gas | 211.96 | J/mol×K | 565.07 | Joback Calculated Property |
| Cp,gas | 221.12 | J/mol×K | 605.15 | Joback Calculated Property |
| Cp,gas | 229.57 | J/mol×K | 645.23 | Joback Calculated Property |
| Cp,gas | 237.35 | J/mol×K | 685.31 | Joback Calculated Property |
| Cp,gas | 244.48 | J/mol×K | 725.38 | Joback Calculated Property |
| Cp,gas | 251.01 | J/mol×K | 765.46 | Joback Calculated Property |
| Cp,gas | 256.98 | J/mol×K | 805.54 | Joback Calculated Property |
| ΔvapH | 52.00 | kJ/mol | 399.50 | NIST |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, «alpha»-oxo-.
Sources
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