- InChI
- InChI=1S/C21H21NO4/c1-2-3-4-5-13-25-20(23)17-7-6-8-18(14-17)21(24)26-19-11-9-16(15-22)10-12-19/h6-12,14H,2-5,13H2,1H3
- InChI Key
- JTBHLZKQPIPDTK-UHFFFAOYSA-N
- Formula
- C21H21NO4
- SMILES
-
CCCCCCOC(=O)c1cccc(C(=O)Oc2ccc
(C#N)cc2)c1 - Molecular Weight1
- 351.40
- ω : Acentric Factor.
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ω | 0.9970 | Relay (1.0) Calculated Property | |
| ΔfG° | -3.16 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -471.42 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.53 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.86 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.15 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.515 | Crippen Calculated Property | |
| McVol | 275.490 | ml/mol | McGowan Calculated Property |
| Pc | 1556.12 | kPa | Joback Calculated Property |
| Inp | [3047.00; 3047.00] |
|
|
| Inp | 3047.00 | NIST | |
| Inp | 3047.00 | NIST | |
| Tboil | 691.99 | K | Relay (1.0) Calculated Property |
| Tc | 956.88 | K | Relay (1.0) Calculated Property |
| Tfus | 333.27 | K | Relay (1.0) Calculated Property |
| Vc | 1.008 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [850.53; 893.81] | J/mol×K | [997.86; 1234.42] |
|
| Cp,gas | 850.53 | J/mol×K | 997.86 | Joback Calculated Property |
| Cp,gas | 860.93 | J/mol×K | 1037.29 | Joback Calculated Property |
| Cp,gas | 870.00 | J/mol×K | 1076.71 | Joback Calculated Property |
| Cp,gas | 877.79 | J/mol×K | 1116.14 | Joback Calculated Property |
| Cp,gas | 884.33 | J/mol×K | 1155.57 | Joback Calculated Property |
| Cp,gas | 889.66 | J/mol×K | 1195.00 | Joback Calculated Property |
| Cp,gas | 893.81 | J/mol×K | 1234.42 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl hexyl ester.
Sources
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