- InChI
- InChI=1S/C14H9NO2/c15-10-11-6-8-12(9-7-11)14(16)17-13-4-2-1-3-5-13/h1-9H
- InChI Key
- UTARNPHXZJRNPC-UHFFFAOYSA-N
- Formula
- C14H9NO2
- SMILES
- N#Cc1ccc(C(=O)Oc2ccccc2)cc1
- Molecular Weight1
- 223.23
- CAS
- 17847-33-5
- Other Names
-
- Benzoic acid, p-cyano-, phenyl ester
- Phenyl p-cyanobenzoate
- Phenyl 4-cyanobenzoate
- 4-Cyanobenzoic acid, phenyl 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° | 181.45 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 49.38 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 24.00 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.61 | kJ/mol | Joback Calculated Property |
| log10WS | -3.91 | Crippen Calculated Property | |
| logPoct/wat | 2.777 | Crippen Calculated Property | |
| McVol | 169.420 | ml/mol | McGowan Calculated Property |
| Pc | 2787.66 | kPa | Joback Calculated Property |
| Inp | 1883.50 | NIST | |
| Tboil | 756.43 | K | Joback Calculated Property |
| Tc | 1010.63 | K | Joback Calculated Property |
| Tfus | 450.05 | K | Joback Calculated Property |
| Vc | 0.653 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [433.40; 487.07] | J/mol×K | [756.43; 1010.63] | 
|
| Cp,gas | 433.40 | J/mol×K | 756.43 | Joback Calculated Property |
| Cp,gas | 444.92 | J/mol×K | 798.80 | Joback Calculated Property |
| Cp,gas | 455.34 | J/mol×K | 841.16 | Joback Calculated Property |
| Cp,gas | 464.72 | J/mol×K | 883.53 | Joback Calculated Property |
| Cp,gas | 473.09 | J/mol×K | 925.89 | Joback Calculated Property |
| Cp,gas | 480.53 | J/mol×K | 968.26 | Joback Calculated Property |
| Cp,gas | 487.07 | J/mol×K | 1010.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-cyano-, phenyl ester.
Sources
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