- InChI
- InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
- InChI Key
- QILKKAFYAFEWGU-UHFFFAOYSA-N
- Formula
- C9H6N2
- SMILES
- N#CCc1ccc(C#N)cc1
- Molecular Weight1
- 142.16
- CAS
- 876-31-3
- Other Names
-
- p-Tolunitrile, «alpha»-cyano-
- «alpha»-Cyano-p-tolunitrile
- p-Cyanobenzylcyanide
- 4-Cyanophenylacetonitrile
- «alpha»,4-Dicyanotoluene
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5260 | Relay (1.0) Calculated Property | |
| ΔfG° | 394.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 340.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.66 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.624 | Crippen Calculated Property | |
| McVol | 116.670 | ml/mol | McGowan Calculated Property |
| Pc | 3032.27 | kPa | Joback Calculated Property |
| Tboil | 555.59 | K | Relay (1.0) Calculated Property |
| Tc | 791.71 | K | Relay (1.0) Calculated Property |
| Tfus | 344.02 | K | Relay (1.0) Calculated Property |
| Vc | 0.425 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [258.23; 301.12] | J/mol×K | [641.14; 884.33] | 
|
| Cp,gas | 258.23 | J/mol×K | 641.14 | Joback Calculated Property |
| Cp,gas | 266.88 | J/mol×K | 681.67 | Joback Calculated Property |
| Cp,gas | 274.89 | J/mol×K | 722.20 | Joback Calculated Property |
| Cp,gas | 282.28 | J/mol×K | 762.74 | Joback Calculated Property |
| Cp,gas | 289.09 | J/mol×K | 803.27 | Joback Calculated Property |
| Cp,gas | 295.36 | J/mol×K | 843.80 | Joback Calculated Property |
| Cp,gas | 301.12 | J/mol×K | 884.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzeneacetonitrile, 4-cyano-.
Sources
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