- InChI
- InChI=1S/C16H19NO2/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h6-11,13H,3-5H2,1-2H3/b7-6+
- InChI Key
- NLWBQHCRUYYUFT-VOTSOKGWSA-N
- Formula
- C16H19NO2
- SMILES
- CCCCC=CC(C)OC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 257.33
- 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 | 0.6693 | Relay (... Calculated Property | |
| ΔfG° | 163.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -255.04 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 31.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.12 | kJ/mol | Relay (... Calculated Property |
| IE | 9.46 | eV | Relay (... Calculated Property |
| log10WS | -4.87 | Relay (... Calculated Property | |
| logPoct/wat | 3.850 | Crippen Calculated Property | |
| McVol | 217.060 | ml/mol | McGowan Calculated Property |
| Pc | 1800.03 | kPa | Joback Calculated Property |
| Inp | [1915.00; 1915.00] |
|
|
| Inp | 1915.00 | NIST | |
| Inp | 1915.00 | NIST | |
| Tboil | 597.06 | K | Relay (... Calculated Property |
| Tc | 811.33 | K | Relay (... Calculated Property |
| Tfus | 296.87 | K | Relay (... Calculated Property |
| Vc | 0.775 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [607.15; 676.65] | J/mol×K | [779.23; 997.91] |
|
| Cp,gas | 607.15 | J/mol×K | 779.23 | Joback Calculated Property |
| Cp,gas | 620.94 | J/mol×K | 815.68 | Joback Calculated Property |
| Cp,gas | 633.78 | J/mol×K | 852.12 | Joback Calculated Property |
| Cp,gas | 645.72 | J/mol×K | 888.57 | Joback Calculated Property |
| Cp,gas | 656.82 | J/mol×K | 925.02 | Joback Calculated Property |
| Cp,gas | 667.11 | J/mol×K | 961.47 | Joback Calculated Property |
| Cp,gas | 676.65 | J/mol×K | 997.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, oct-3-en-2-yl ester.
Sources
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