- InChI
- InChI=1S/C14H17NO2/c1-2-3-4-5-10-17-14(16)13-8-6-12(11-15)7-9-13/h6-9H,2-5,10H2,1H3
- InChI Key
- GDAPFQSPDUEQRI-UHFFFAOYSA-N
- Formula
- C14H17NO2
- SMILES
- CCCCCCOC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 231.29
- 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 | 0.7439 | Relay (1.0) Calculated Property | |
| ΔfG° | 69.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -253.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 29.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 86.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.69 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.84 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.295 | Crippen Calculated Property | |
| McVol | 193.180 | ml/mol | McGowan Calculated Property |
| Pc | 2019.95 | kPa | Joback Calculated Property |
| Inp | [1800.00; 1800.00] |
|
|
| Inp | 1800.00 | NIST | |
| Inp | 1800.00 | NIST | |
| Tboil | 602.10 | K | Relay (1.0) Calculated Property |
| Tc | 812.84 | K | Relay (1.0) Calculated Property |
| Tfus | 317.21 | K | Relay (1.0) Calculated Property |
| Vc | 0.714 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [523.77; 591.00] | J/mol×K | [729.75; 943.44] |
|
| Cp,gas | 523.77 | J/mol×K | 729.75 | Joback Calculated Property |
| Cp,gas | 537.08 | J/mol×K | 765.36 | Joback Calculated Property |
| Cp,gas | 549.52 | J/mol×K | 800.98 | Joback Calculated Property |
| Cp,gas | 561.10 | J/mol×K | 836.59 | Joback Calculated Property |
| Cp,gas | 571.87 | J/mol×K | 872.21 | Joback Calculated Property |
| Cp,gas | 581.82 | J/mol×K | 907.82 | Joback Calculated Property |
| Cp,gas | 591.00 | J/mol×K | 943.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, hexyl ester.
Sources
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