- InChI
- InChI=1S/C16H21NO6/c1-2-10-22-15(18)7-4-8-16(19)23-11-9-13-5-3-6-14(12-13)17(20)21/h3,5-6,12H,2,4,7-11H2,1H3
- InChI Key
- CEBPYIAJTOVZCV-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
CCCOC(=O)CCCC(=O)OCCc1cccc([N+
](=O)[O-])c1 - Molecular Weight1
- 323.34
- 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° | 50.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 106.60 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.804 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Inp | 2508.00 | NIST | |
| Tboil | 643.69 | K | Relay (1.0) Calculated Property |
| Tfus | 285.87 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [746.34; 802.01] | J/mol×K | [865.62; 1083.87] | 
|
| Cp,gas | 746.34 | J/mol×K | 865.62 | Joback Calculated Property |
| Cp,gas | 758.64 | J/mol×K | 902.00 | Joback Calculated Property |
| Cp,gas | 769.70 | J/mol×K | 938.37 | Joback Calculated Property |
| Cp,gas | 779.54 | J/mol×K | 974.75 | Joback Calculated Property |
| Cp,gas | 788.19 | J/mol×K | 1011.12 | Joback Calculated Property |
| Cp,gas | 795.67 | J/mol×K | 1047.50 | Joback Calculated Property |
| Cp,gas | 802.01 | J/mol×K | 1083.87 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, 3-nitrophenethyl 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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