- InChI
- InChI=1S/C16H21NO6/c1-3-10-22-14(18)8-5-9-15(19)23-11-13-7-4-6-12(2)16(13)17(20)21/h4,6-7H,3,5,8-11H2,1-2H3
- InChI Key
- DOQGEYMBVRQOCT-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
CCCOC(=O)CCCC(=O)OCc1cccc(C)c1
[N+](=O)[O-] - Molecular Weight1
- 323.34
- 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 | -736.35 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 96.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.02 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.070 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Inp | 2371.00 | NIST | |
| Tboil | 633.47 | K | Relay (1.0) Calculated Property |
| Tfus | 292.74 | 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 | [745.00; 799.78] | J/mol×K | [870.60; 1089.63] | 
|
| Cp,gas | 745.00 | J/mol×K | 870.60 | Joback Calculated Property |
| Cp,gas | 757.19 | J/mol×K | 907.11 | Joback Calculated Property |
| Cp,gas | 768.13 | J/mol×K | 943.61 | Joback Calculated Property |
| Cp,gas | 777.85 | J/mol×K | 980.12 | Joback Calculated Property |
| Cp,gas | 786.35 | J/mol×K | 1016.62 | Joback Calculated Property |
| Cp,gas | 793.65 | J/mol×K | 1053.13 | Joback Calculated Property |
| Cp,gas | 799.78 | J/mol×K | 1089.63 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 3-methyl-2-nitrobenzyl propyl 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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