- InChI
- InChI=1S/C20H19NO4/c1-2-3-4-12-24-19(22)16-6-5-7-17(13-16)20(23)25-18-10-8-15(14-21)9-11-18/h5-11,13H,2-4,12H2,1H3
- InChI Key
- NLOHWJYPAGLFHN-UHFFFAOYSA-N
- Formula
- C20H19NO4
- SMILES
-
CCCCCOC(=O)c1cccc(C(=O)Oc2ccc(
C#N)cc2)c1 - Molecular Weight1
- 337.37
- 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° | -11.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -330.73 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.94 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 94.78 | kJ/mol | Joback Calculated Property |
| log10WS | -5.83 | Crippen Calculated Property | |
| logPoct/wat | 4.124 | Crippen Calculated Property | |
| McVol | 261.400 | ml/mol | McGowan Calculated Property |
| Pc | 1681.03 | kPa | Joback Calculated Property |
| Inp | [2930.00; 2930.00] |
|
|
| Inp | 2930.00 | NIST | |
| Inp | 2930.00 | NIST | |
| Tboil | 974.98 | K | Joback Calculated Property |
| Tc | 1211.86 | K | Joback Calculated Property |
| Tfus | 602.35 | K | Joback Calculated Property |
| Vc | 1.014 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [792.83; 836.07] | J/mol×K | [974.98; 1211.86] |
|
| Cp,gas | 792.83 | J/mol×K | 974.98 | Joback Calculated Property |
| Cp,gas | 803.17 | J/mol×K | 1014.46 | Joback Calculated Property |
| Cp,gas | 812.20 | J/mol×K | 1053.94 | Joback Calculated Property |
| Cp,gas | 819.98 | J/mol×K | 1093.42 | Joback Calculated Property |
| Cp,gas | 826.52 | J/mol×K | 1132.90 | Joback Calculated Property |
| Cp,gas | 831.88 | J/mol×K | 1172.38 | Joback Calculated Property |
| Cp,gas | 836.07 | J/mol×K | 1211.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl pentyl ester.
Sources
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