- InChI
- InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
- InChI Key
- ZJRCIQAMTAINCB-UHFFFAOYSA-N
- Formula
- C9H7NO
- SMILES
- N#CCC(=O)c1ccccc1
- Molecular Weight1
- 145.16
- CAS
- 614-16-4
- Other Names
-
- .alpha.-cyanoacetophenone
- .beta.-oxobenzenepropanenitrile
- .omega.-cyanoacetophenone
- 2-Cyanoacetyl phenone
- 2-cyanoacetophenone
- 3-Phenyl-3-oxopropanenitrile
- 3-oxo-3-phenylpropanenitrile
- 3-phenyl-3-ketopropionitrile
- Acetonitrile, benzoyl-
- Acetophenone, 2-cyano-
- Cyanoacetophenone
- Hydrocinnamonitrile, «beta»-oxo-
- NSC 4713
- benzenepropanenitrile, .beta.-oxo-
- benzoylacetonitrile
- benzoylcyanomethane
- cyanomethyl phenyl ketone
- phenacyl cyanide
- «alpha»-Cyanoacetophenone
- «omega»-Cyanoacetophenone
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- 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).
- 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).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- 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 | 0.5069 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-4549.70; -4519.72] | kJ/mol |
|
| ΔcH°solid | -4519.72 ± 0.42 | kJ/mol | NIST |
| ΔcH°solid | -4549.70 | kJ/mol | NIST |
| ΔfG° | 141.57 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 70.12 | kJ/mol | NIST |
| ΔfH°solid | [-22.30; 7.50] | kJ/mol |
|
| ΔfH°solid | -22.30 ± 0.42 | kJ/mol | NIST |
| ΔfH°solid | 7.50 | kJ/mol | NIST |
| ΔfusH° | 16.21 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 92.50 | kJ/mol | NIST |
| ΔvapH° | 76.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.56 ± 0.05 | eV | NIST |
| log10WS | -1.74 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.783 | Crippen Calculated Property | |
| McVol | 116.860 | ml/mol | McGowan Calculated Property |
| Pc | 3407.89 | kPa | Joback Calculated Property |
| Tboil | 553.94 | K | Relay (1.0) Calculated Property |
| Tc | 786.28 | K | Relay (1.0) Calculated Property |
| Tfus | 379.81 | K | Relay (1.0) Calculated Property |
| Vc | 0.419 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔsubH | 99.80 | kJ/mol | 325.50 | NIST |
| ΔvapH | 98.50 | kJ/mol | 298.15 | Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 433.20 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [141.45; 330.62] | 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 | -1.48390e+01 | |||
| Coefficient B | 6.86700e-01 | |||
| Coefficient C | -4.47300e-04 | |||
| Coefficient D | 1.06060e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 141.45 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 176.81 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 207.81 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 234.77 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 258.03 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.93 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 294.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 308.99 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 320.81 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 330.62 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzenepropanenitrile, «beta»-oxo-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile
- Joback Method
- McGowan Method
- NIST Webbook
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