- InChI
- InChI=1S/C21H21NO4/c1-15(2)5-4-12-25-20(23)17-6-3-7-18(13-17)21(24)26-19-10-8-16(14-22)9-11-19/h3,6-11,13,15H,4-5,12H2,1-2H3
- InChI Key
- WCRATETXNJRCPF-UHFFFAOYSA-N
- Formula
- C21H21NO4
- SMILES
-
CC(C)CCCOC(=O)c1cccc(C(=O)Oc2c
cc(C#N)cc2)c1 - Molecular Weight1
- 351.40
- 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° | -5.60 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -356.65 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.62 | kJ/mol | Joback Calculated Property |
| log10WS | -6.00 | Crippen Calculated Property | |
| logPoct/wat | 4.370 | Crippen Calculated Property | |
| McVol | 275.490 | ml/mol | McGowan Calculated Property |
| Pc | 1565.99 | kPa | Joback Calculated Property |
| Inp | [2995.00; 2995.00] |
|
|
| Inp | 2995.00 | NIST | |
| Inp | 2995.00 | NIST | |
| Tboil | 997.42 | K | Joback Calculated Property |
| Tc | 1236.01 | K | Joback Calculated Property |
| Tfus | 598.62 | K | Joback Calculated Property |
| Vc | 1.063 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [850.94; 893.76] | J/mol×K | [997.42; 1236.01] |
|
| Cp,gas | 850.94 | J/mol×K | 997.42 | Joback Calculated Property |
| Cp,gas | 861.36 | J/mol×K | 1037.19 | Joback Calculated Property |
| Cp,gas | 870.41 | J/mol×K | 1076.95 | Joback Calculated Property |
| Cp,gas | 878.14 | J/mol×K | 1116.72 | Joback Calculated Property |
| Cp,gas | 884.58 | J/mol×K | 1156.48 | Joback Calculated Property |
| Cp,gas | 889.77 | J/mol×K | 1196.25 | Joback Calculated Property |
| Cp,gas | 893.76 | J/mol×K | 1236.01 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl isohexyl ester.
Sources
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