- InChI
- InChI=1S/C17H23NO6/c1-13(2)12-24-17(20)9-5-8-16(19)23-11-10-14-6-3-4-7-15(14)18(21)22/h3-4,6-7,13H,5,8-12H2,1-2H3
- InChI Key
- JBHRCHKVUIERNH-UHFFFAOYSA-N
- Formula
- C17H23NO6
- SMILES
-
CC(C)COC(=O)CCCC(=O)OCCc1ccccc
1[N+](=O)[O-] - Molecular Weight1
- 337.37
- 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).
- 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 | -770.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 50.01 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 103.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.31 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.050 | Crippen Calculated Property | |
| McVol | 258.930 | ml/mol | McGowan Calculated Property |
| Tboil | 645.99 | K | Relay (1.0) Calculated Property |
| Tfus | 299.11 | 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 | [803.67; 859.59] | J/mol×K | [888.06; 1107.82] | 
|
| Cp,gas | 803.67 | J/mol×K | 888.06 | Joback Calculated Property |
| Cp,gas | 816.17 | J/mol×K | 924.69 | Joback Calculated Property |
| Cp,gas | 827.37 | J/mol×K | 961.31 | Joback Calculated Property |
| Cp,gas | 837.28 | J/mol×K | 997.94 | Joback Calculated Property |
| Cp,gas | 845.93 | J/mol×K | 1034.57 | Joback Calculated Property |
| Cp,gas | 853.36 | J/mol×K | 1071.19 | Joback Calculated Property |
| Cp,gas | 859.59 | J/mol×K | 1107.82 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, isobutyl 2-(2-nitrophenyl)ethyl 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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