- InChI
- InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
- InChI Key
- GDXMFFGTPGAGGX-UHFFFAOYSA-N
- Formula
- C12H13N
- SMILES
- N#CC1(c2ccccc2)CCCC1
- Molecular Weight1
- 171.24
- CAS
- 77-57-6
- Other Names
-
- 1-Phenyl-1-cyclopentanecarbonitrile
- Cyclopentanecarbonitrile, 1-phenyl-
- 1-Phenylcyclopentanecarbonitrile
- 1-phenylcyclohexanecarbonitrile
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Tboil : Normal Boiling Point Temperature (K).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | 196.95 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 10.02 | kJ/mol | Joback Calculated Property |
| IE | 8.84 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.022 | Crippen Calculated Property | |
| McVol | 146.700 | ml/mol | McGowan Calculated Property |
| Tboil | 559.06 | K | Relay (1.0) Calculated Property |
| Tfus | 364.69 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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.
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 411.70 | K | 1.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [167.01; 487.00] | 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 | -1.35400e+02 | |||
| Coefficient B | 1.42330e+00 | |||
| Coefficient C | -1.28920e-03 | |||
| Coefficient D | 4.88300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 228.40 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 279.72 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 322.53 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 358.36 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 388.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 415.29 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 439.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 462.86 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 487.00 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-Phenylcyclopentanenitrile.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- 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.
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