- InChI
- InChI=1S/C18H23NO4/c1-14(2)5-4-12-22-17(20)6-3-7-18(21)23-16-10-8-15(13-19)9-11-16/h8-11,14H,3-7,12H2,1-2H3
- InChI Key
- RESKHSMHNKVIHS-UHFFFAOYSA-N
- Formula
- C18H23NO4
- SMILES
-
CC(C)CCCOC(=O)CCCC(=O)Oc1ccc(C
#N)cc1 - Molecular Weight1
- 317.38
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -655.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 42.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.37 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.04 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.613 | Crippen Calculated Property | |
| McVol | 256.980 | ml/mol | McGowan Calculated Property |
| Inp | [2518.00; 2518.00] |
|
|
| Inp | 2518.00 | NIST | |
| Inp | 2518.00 | NIST | |
| Tboil | 653.53 | K | Relay (1.0) Calculated Property |
| Tfus | 312.63 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [366.36; 819.64] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | 3.30560e+01 | |||
| Coefficient B | 1.40654e+00 | |||
| Coefficient C | -7.02560e-04 | |||
| Coefficient D | 8.26000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 366.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 446.38 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 518.38 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 582.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 639.35 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 688.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 731.36 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 767.16 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 796.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 819.64 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 4-cyanophenyl isohexyl ester.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- Joback Method
- McGowan Method
- NIST Webbook
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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