- InChI
- InChI=1S/C11H13N/c1-2-6-11(9-12)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3
- InChI Key
- VIUPTAFHLRBHBO-UHFFFAOYSA-N
- Formula
- C11H13N
- SMILES
- CCCC(C#N)c1ccccc1
- Molecular Weight1
- 159.23
- CAS
- 5558-78-1
- Other Names
-
- Benzeneacetonitrile, «alpha»-propyl-
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4534 | Relay (1.0) Calculated Property | |
| ΔfH°gas | 142.13 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.094 | Crippen Calculated Property | |
| McVol | 143.470 | ml/mol | McGowan Calculated Property |
| Pc | 2603.08 | kPa | Joback Calculated Property |
| Tboil | 513.00 | K | Relay (1.0) Calculated Property |
| Tc | 746.28 | K | Relay (1.0) Calculated Property |
| Tfus | 273.31 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [334.80; 404.60] | J/mol×K | [579.40; 803.45] | 
|
| Cp,gas | 334.80 | J/mol×K | 579.40 | Joback Calculated Property |
| Cp,gas | 348.53 | J/mol×K | 616.74 | Joback Calculated Property |
| Cp,gas | 361.37 | J/mol×K | 654.08 | Joback Calculated Property |
| Cp,gas | 373.35 | J/mol×K | 691.43 | Joback Calculated Property |
| Cp,gas | 384.52 | J/mol×K | 728.77 | Joback Calculated Property |
| Cp,gas | 394.93 | J/mol×K | 766.11 | Joback Calculated Property |
| Cp,gas | 404.60 | J/mol×K | 803.45 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [399.50; 399.70] | K | [1.70; 1.70] |
|
| Tboilr | 399.70 | K | 1.70 | NIST |
| Tboilr | 399.50 ± 1.50 | K | 1.70 | NIST |
Similar Compounds
Find more compounds similar to 2-Phenylvaleronitrile.
Sources
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