- InChI
- InChI=1S/C14H13NO2/c1-3-5-13(4-2)17-14(16)12-8-6-11(10-15)7-9-12/h6-9,13H,4H2,1-2H3
- InChI Key
- GTIHYBGVDHCOHP-UHFFFAOYSA-N
- Formula
- C14H13NO2
- SMILES
- CC#CC(CC)OC(=O)c1ccc(C#N)cc1
- Molecular Weight1
- 227.26
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 269.40 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 79.87 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.09 | kJ/mol | Joback Calculated Property |
| log10WS | -4.07 | Crippen Calculated Property | |
| logPoct/wat | 2.517 | Crippen Calculated Property | |
| McVol | 184.580 | ml/mol | McGowan Calculated Property |
| Pc | 2363.37 | kPa | Joback Calculated Property |
| Inp | [1754.00; 1754.00] |
|
|
| Inp | 1754.00 | NIST | |
| Inp | 1754.00 | NIST | |
| Tboil | 738.31 | K | Joback Calculated Property |
| Tc | 978.28 | K | Joback Calculated Property |
| Tfus | 514.73 | K | Joback Calculated Property |
| Vc | 0.718 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [476.52; 539.34] | J/mol×K | [738.31; 978.28] |
|
| Cp,gas | 476.52 | J/mol×K | 738.31 | Joback Calculated Property |
| Cp,gas | 489.32 | J/mol×K | 778.30 | Joback Calculated Property |
| Cp,gas | 501.16 | J/mol×K | 818.30 | Joback Calculated Property |
| Cp,gas | 512.05 | J/mol×K | 858.29 | Joback Calculated Property |
| Cp,gas | 522.03 | J/mol×K | 898.29 | Joback Calculated Property |
| Cp,gas | 531.12 | J/mol×K | 938.28 | Joback Calculated Property |
| Cp,gas | 539.34 | J/mol×K | 978.28 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-Cyanobenzoic acid, hex-4-yn-3-yl ester.
Sources
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