- InChI
- InChI=1S/C16H13NO2/c1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15/h3-10H,2H2,1H3
- InChI Key
- ULFIAHFQEURGOU-UHFFFAOYSA-N
- Formula
- C16H13NO2
- SMILES
-
CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc
1 - Molecular Weight1
- 251.28
- CAS
- 56131-48-7
- Other Names
-
- 4-Ethylbenzoic acid, 4-cyanophenyl ester
- 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° | 188.66 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3.37 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 28.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 76.72 | kJ/mol | Joback Calculated Property |
| log10WS | -4.71 | Crippen Calculated Property | |
| logPoct/wat | 3.340 | Crippen Calculated Property | |
| McVol | 197.600 | ml/mol | McGowan Calculated Property |
| Pc | 2265.42 | kPa | Joback Calculated Property |
| Inp | [2167.00; 2167.00] |
|
|
| Inp | 2167.00 | NIST | |
| Inp | 2167.00 | NIST | |
| Tboil | 807.17 | K | Joback Calculated Property |
| Tc | 1051.84 | K | Joback Calculated Property |
| Tfus | 485.11 | K | Joback Calculated Property |
| Vc | 0.765 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [537.11; 594.91] | J/mol×K | [807.17; 1051.84] |
|
| Cp,gas | 537.11 | J/mol×K | 807.17 | Joback Calculated Property |
| Cp,gas | 549.37 | J/mol×K | 847.95 | Joback Calculated Property |
| Cp,gas | 560.52 | J/mol×K | 888.73 | Joback Calculated Property |
| Cp,gas | 570.60 | J/mol×K | 929.50 | Joback Calculated Property |
| Cp,gas | 579.66 | J/mol×K | 970.28 | Joback Calculated Property |
| Cp,gas | 587.75 | J/mol×K | 1011.06 | Joback Calculated Property |
| Cp,gas | 594.91 | J/mol×K | 1051.84 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-ethyl-, 4-cyanophenyl ester.
Sources
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