- 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
- CAS
- 6136-68-1
- Other Names
-
- 1-(3-cyanophenyl)ethanone
- 3'-Cyanoacetophenone
- 3-CN-C6H4-COCH3
- Benzonitrile, 3-acetyl-
- m-acetylbenzonitrile
- m-cyanoacetophenone
- 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).
- 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 |
|---|---|---|---|
| PAff | 827.20 | kJ/mol | NIST |
| BasG | 795.40 | kJ/mol | NIST |
| ΔfG° | 131.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 48.27 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 15.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.79 | kJ/mol | Joback Calculated Property |
| log10WS | -2.48 | Crippen 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 | 592.93 | K | Joback Calculated Property |
| Tc | 829.52 | K | Joback Calculated Property |
| Tfus | 345.05 | K | Joback Calculated Property |
| Vc | 0.464 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [254.59; 304.42] | J/mol×K | [592.93; 829.52] | 
|
| Cp,gas | 254.59 | J/mol×K | 592.93 | Joback Calculated Property |
| Cp,gas | 264.55 | J/mol×K | 632.36 | Joback Calculated Property |
| Cp,gas | 273.81 | J/mol×K | 671.79 | Joback Calculated Property |
| Cp,gas | 282.40 | J/mol×K | 711.22 | Joback Calculated Property |
| Cp,gas | 290.34 | J/mol×K | 750.65 | Joback Calculated Property |
| Cp,gas | 297.67 | J/mol×K | 790.09 | Joback Calculated Property |
| Cp,gas | 304.42 | J/mol×K | 829.52 | Joback Calculated Property |
| ΔvapH | 94.70 | kJ/mol | 298.15 | Thermoc... |
Similar Compounds
Find more compounds similar to 3-Acetylbenzonitrile.
Sources
- Crippen Method
- Crippen Method
- Thermochemical study of the isomeric compounds: 3-acetylbenzonitrile and benzoylacetonitrile
- Joback Method
- McGowan Method
- NIST Webbook
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