- InChI
- InChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3
- InChI Key
- PSHNNCVKUDBIDE-UHFFFAOYSA-N
- Formula
- C13H15NO2
- SMILES
- CCCCCOC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 217.26
- 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).
- Inp : Non-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 | 0.7024 | Relay (1.0) Calculated Property | |
| ΔfG° | 60.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -232.01 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.55 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.71 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.38 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.905 | Crippen Calculated Property | |
| McVol | 179.090 | ml/mol | McGowan Calculated Property |
| Pc | 2206.22 | kPa | Joback Calculated Property |
| Inp | [1700.00; 1700.00] |
|
|
| Inp | 1700.00 | NIST | |
| Inp | 1700.00 | NIST | |
| Tboil | 591.20 | K | Relay (1.0) Calculated Property |
| Tc | 800.70 | K | Relay (1.0) Calculated Property |
| Tfus | 322.09 | K | Relay (1.0) Calculated Property |
| Vc | 0.659 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [471.48; 536.20] | J/mol×K | [706.87; 923.68] |
|
| Cp,gas | 471.48 | J/mol×K | 706.87 | Joback Calculated Property |
| Cp,gas | 484.30 | J/mol×K | 743.00 | Joback Calculated Property |
| Cp,gas | 496.28 | J/mol×K | 779.14 | Joback Calculated Property |
| Cp,gas | 507.44 | J/mol×K | 815.27 | Joback Calculated Property |
| Cp,gas | 517.79 | J/mol×K | 851.41 | Joback Calculated Property |
| Cp,gas | 527.38 | J/mol×K | 887.54 | Joback Calculated Property |
| Cp,gas | 536.20 | J/mol×K | 923.68 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, pentyl ester.
Sources
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