- InChI
- InChI=1S/C22H23NO4/c1-2-3-4-5-6-14-26-21(24)18-8-7-9-19(15-18)22(25)27-20-12-10-17(16-23)11-13-20/h7-13,15H,2-6,14H2,1H3
- InChI Key
- CEFBIYYQBAUEHP-UHFFFAOYSA-N
- Formula
- C22H23NO4
- SMILES
-
CCCCCCCOC(=O)c1cccc(C(=O)Oc2cc
c(C#N)cc2)c1 - Molecular Weight1
- 365.42
- 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 | 1.0388 | Relay (1.0) Calculated Property | |
| ΔfG° | 5.26 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -492.41 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.12 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.89 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.07 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.49 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.905 | Crippen Calculated Property | |
| McVol | 289.580 | ml/mol | McGowan Calculated Property |
| Pc | 1444.64 | kPa | Joback Calculated Property |
| Inp | [3157.00; 3157.00] |
|
|
| Inp | 3157.00 | NIST | |
| Inp | 3157.00 | NIST | |
| Tboil | 699.55 | K | Relay (1.0) Calculated Property |
| Tc | 963.60 | K | Relay (1.0) Calculated Property |
| Tfus | 333.37 | K | Relay (1.0) Calculated Property |
| Vc | 1.063 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [908.76; 951.95] | J/mol×K | [1020.74; 1257.88] |
|
| Cp,gas | 908.76 | J/mol×K | 1020.74 | Joback Calculated Property |
| Cp,gas | 919.22 | J/mol×K | 1060.26 | Joback Calculated Property |
| Cp,gas | 928.32 | J/mol×K | 1099.79 | Joback Calculated Property |
| Cp,gas | 936.09 | J/mol×K | 1139.31 | Joback Calculated Property |
| Cp,gas | 942.60 | J/mol×K | 1178.83 | Joback Calculated Property |
| Cp,gas | 947.87 | J/mol×K | 1218.36 | Joback Calculated Property |
| Cp,gas | 951.95 | J/mol×K | 1257.88 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Isophthalic acid, 4-cyanophenyl heptyl ester.
Sources
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