- InChI
- InChI=1S/C15H17NO5/c1-2-3-8-20-14(17)10-19-11-15(18)21-13-6-4-12(9-16)5-7-13/h4-7H,2-3,8,10-11H2,1H3
- InChI Key
- KHDUPPSQPOBQGB-UHFFFAOYSA-N
- Formula
- C15H17NO5
- SMILES
-
CCCCOC(=O)COCC(=O)Oc1ccc(C#N)c
c1 - Molecular Weight1
- 291.30
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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 |
|---|---|---|---|
| ΔfusH° | 39.69 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.10 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.98 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.824 | Crippen Calculated Property | |
| McVol | 220.580 | ml/mol | McGowan Calculated Property |
| Inp | [2803.00; 2803.00] |
|
|
| Inp | 2803.00 | NIST | |
| Inp | 2803.00 | NIST | |
| Tboil | 644.05 | K | Relay (1.0) Calculated Property |
| Tc | 853.08 | K | Relay (1.0) Calculated Property |
| Tfus | 306.96 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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 | [318.44; 682.82] | 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 | 6.29650e+01 | |||
| Coefficient B | 1.05242e+00 | |||
| Coefficient C | -4.25160e-04 | |||
| Coefficient D | -7.40000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 318.44 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 381.75 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 439.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 491.39 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 537.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 578.24 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 613.06 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 642.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 665.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 682.82 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Diglycolic 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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