- InChI
- InChI=1S/C14H15NO6/c1-2-3-9-20-13(16)7-8-14(17)21-12-6-4-5-11(10-12)15(18)19/h4-8,10H,2-3,9H2,1H3/b8-7+
- InChI Key
- QFKRHGWEAMGWNC-BQYQJAHWSA-N
- Formula
- C14H15NO6
- SMILES
-
CCCCOC(=O)C=CC(=O)Oc1cccc([N+]
(=O)[O-])c1 - Molecular Weight1
- 293.27
- 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 | -613.37 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 45.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 100.30 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.76 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.400 | Crippen Calculated Property | |
| McVol | 212.360 | ml/mol | McGowan Calculated Property |
| Inp | [2339.00; 2339.00] |
|
|
| Inp | 2339.00 | NIST | |
| Inp | 2339.00 | NIST | |
| Tboil | 604.32 | K | Relay (1.0) Calculated Property |
| Tfus | 309.95 | 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 | [608.46; 660.57] | J/mol×K | [824.02; 1052.75] |
|
| Cp,gas | 608.46 | J/mol×K | 824.02 | Joback Calculated Property |
| Cp,gas | 619.88 | J/mol×K | 862.14 | Joback Calculated Property |
| Cp,gas | 630.16 | J/mol×K | 900.26 | Joback Calculated Property |
| Cp,gas | 639.33 | J/mol×K | 938.39 | Joback Calculated Property |
| Cp,gas | 647.43 | J/mol×K | 976.51 | Joback Calculated Property |
| Cp,gas | 654.50 | J/mol×K | 1014.63 | Joback Calculated Property |
| Cp,gas | 660.57 | J/mol×K | 1052.75 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, butyl 3-nitrophenyl 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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