- InChI
- InChI=1S/C18H23NO4/c1-4-7-12-22-16(20)18(5-2,6-3)17(21)23-15-10-8-14(13-19)9-11-15/h8-11H,4-7,12H2,1-3H3
- InChI Key
- CVHYLMZODDJIBO-UHFFFAOYSA-N
- Formula
- C18H23NO4
- SMILES
-
CCCCOC(=O)C(CC)(CC)C(=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 | -613.00 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 38.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.613 | Crippen Calculated Property | |
| McVol | 256.980 | ml/mol | McGowan Calculated Property |
| Inp | 2220.00 | NIST | |
| Tboil | 635.08 | K | Relay (1.0) Calculated Property |
| Tfus | 312.86 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [776.70; 836.79] | J/mol×K | [858.39; 1073.75] | 
|
| Cp,gas | 776.70 | J/mol×K | 858.39 | Joback Calculated Property |
| Cp,gas | 789.50 | J/mol×K | 894.28 | Joback Calculated Property |
| Cp,gas | 801.14 | J/mol×K | 930.18 | Joback Calculated Property |
| Cp,gas | 811.64 | J/mol×K | 966.07 | Joback Calculated Property |
| Cp,gas | 821.05 | J/mol×K | 1001.96 | Joback Calculated Property |
| Cp,gas | 829.42 | J/mol×K | 1037.85 | Joback Calculated Property |
| Cp,gas | 836.79 | J/mol×K | 1073.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Diethylmalonic acid, butyl 4-cyanophenyl 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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