- InChI
- InChI=1S/C16H19NO4/c1-12(2)11-20-15(18)4-3-5-16(19)21-14-8-6-13(10-17)7-9-14/h6-9,12H,3-5,11H2,1-2H3
- InChI Key
- HUFLNKFRWURIOX-UHFFFAOYSA-N
- Formula
- C16H19NO4
- SMILES
-
CC(C)COC(=O)CCCC(=O)Oc1ccc(C#N
)cc1 - Molecular Weight1
- 289.33
- 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).
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -611.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 37.57 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 93.46 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.14 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.833 | Crippen Calculated Property | |
| McVol | 228.800 | ml/mol | McGowan Calculated Property |
| Pc | 1672.79 | kPa | Joback Calculated Property |
| Inp | [2299.00; 2299.00] |
|
|
| Inp | 2299.00 | NIST | |
| Inp | 2299.00 | NIST | |
| Tboil | 639.33 | K | Relay (1.0) Calculated Property |
| Tc | 848.14 | K | Relay (1.0) Calculated Property |
| Tfus | 324.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [323.93; 716.45] | 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 | 3.48740e+01 | |||
| Coefficient B | 1.21654e+00 | |||
| Coefficient C | -5.93760e-04 | |||
| Coefficient D | 5.88000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 323.93 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 393.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 456.23 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 512.16 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 561.53 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 604.52 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 641.33 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 672.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 697.11 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 716.45 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 4-cyanophenyl isobutyl ester.
Sources
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