- InChI
- InChI=1S/C21H22N2O8/c1-14-10-16(6-8-18(14)22(26)27)12-30-20(24)4-3-5-21(25)31-13-17-7-9-19(23(28)29)15(2)11-17/h6-11H,3-5,12-13H2,1-2H3
- InChI Key
- HFKGHRCLLHKONX-UHFFFAOYSA-N
- Formula
- C21H22N2O8
- SMILES
-
Cc1cc(COC(=O)CCCC(=O)OCc2ccc([
N+](=O)[O-])c(C)c2)ccc1[N+](=O )[O-] - Molecular Weight1
- 430.41
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 68.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.21 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.97 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.077 | Crippen Calculated Property | |
| McVol | 308.950 | ml/mol | McGowan Calculated Property |
| Inp | [3690.00; 3690.00] |
|
|
| Inp | 3690.00 | NIST | |
| Inp | 3690.00 | NIST | |
| Tboil | 692.27 | K | Relay (1.0) Calculated Property |
| Tfus | 351.27 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, 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 | [433.68; 962.21] | 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 | 3.49850e+01 | |||
| Coefficient B | 1.69216e+00 | |||
| Coefficient C | -8.80440e-04 | |||
| Coefficient D | 1.15500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 433.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 528.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 613.54 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 689.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 755.30 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 812.81 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 861.89 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 902.91 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 936.22 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 962.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, di(3-methyl-4-nitrobenzyl) 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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