- InChI
- InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
- InChI Key
- SBCFGFDAZCTSRH-UHFFFAOYSA-N
- Formula
- C9H7NO
- SMILES
- CC(=O)c1cccc(C#N)c1
- Molecular Weight1
- 145.16
- Other Names
-
- 1-(3-cyanophenyl)ethanone
- 3'-Cyanoacetophenone
- 3-CN-C6H4-COCH3
- Benzonitrile, 3-acetyl-
- m-acetylbenzonitrile
- m-cyanoacetophenone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (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).
- 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).
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4832 | Relay (1.0) Calculated Property | |
| PAff | 827.20 | kJ/mol | NIST |
| BasG | 795.40 | kJ/mol | NIST |
| ΔfG° | 131.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 46.91 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 73.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.75 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.761 | Crippen Calculated Property | |
| McVol | 116.860 | ml/mol | McGowan Calculated Property |
| Pc | 3348.98 | kPa | Joback Calculated Property |
| Tboil | 536.19 | K | Relay (1.0) Calculated Property |
| Tc | 785.24 | K | Relay (1.0) Calculated Property |
| Tfus | 372.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.431 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 94.70 | kJ/mol | 298.15 | Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [144.00; 327.58] | 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 | -5.40000e-01 | |||
| Coefficient B | 6.27220e-01 | |||
| Coefficient C | -3.80260e-04 | |||
| Coefficient D | 8.11600e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 144.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 177.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 206.87 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 232.81 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 274.96 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 291.69 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 305.87 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 317.74 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 327.58 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-ACETYLBENZONITRILE.
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
- Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile
- Joback Method
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.