- InChI
- InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
- InChI Key
- NVAOLENBKNECGF-UHFFFAOYSA-N
- Formula
- C9H9N
- SMILES
- CC(C#N)c1ccccc1
- Molecular Weight1
- 131.17
- CAS
- 1823-91-2
- Other Names
-
- «alpha»-Cyanoethylbenzene
- Hydratroponitrile
- «alpha»-Methylbenzeneacetonitrile
- «alpha»-Methylbenzyl cyanide
- «alpha»-Phenylethyl cyanide
- 2-Phenylpropanenitrile
- «alpha»-Phenylpropionitrile
- 2-Phenylpropionitrile
- «alpha»-Methylphenylacetonitrile
- 2-Phenylpropyl nitrile
- 2-phenylpropiononitrile
- ω : Acentric Factor.
- 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- 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 | 0.3937 | Relay (... Calculated Property | |
| ΔfG° | 268.05 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 167.27 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 11.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.90 ± 0.70 | kJ/mol | NIST |
| IE | 9.62 | eV | Relay (... Calculated Property |
| log10WS | -2.38 | Relay (... Calculated Property | |
| logPoct/wat | 2.314 | Crippen Calculated Property | |
| McVol | 115.290 | ml/mol | McGowan Calculated Property |
| Pc | 3199.16 | kPa | Joback Calculated Property |
| Inp | 1227.00 | NIST | |
| I | 2038.00 | NIST | |
| Tboil | 483.91 | K | Relay (... Calculated Property |
| Tc | 721.76 | K | Relay (... Calculated Property |
| Tfus | 274.09 | K | Relay (... Calculated Property |
| Vc | 0.412 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [244.47; 304.39] | J/mol×K | [533.64; 766.36] | 
|
| Cp,gas | 244.47 | J/mol×K | 533.64 | Joback Calculated Property |
| Cp,gas | 256.37 | J/mol×K | 572.43 | Joback Calculated Property |
| Cp,gas | 267.46 | J/mol×K | 611.21 | Joback Calculated Property |
| Cp,gas | 277.76 | J/mol×K | 650.00 | Joback Calculated Property |
| Cp,gas | 287.32 | J/mol×K | 688.79 | Joback Calculated Property |
| Cp,gas | 296.19 | J/mol×K | 727.58 | Joback Calculated Property |
| Cp,gas | 304.39 | J/mol×K | 766.36 | Joback Calculated Property |
| ΔvapH | 60.80 ± 0.70 | kJ/mol | 301.00 | NIST |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, «alpha»-methyl-.
Sources
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