- InChI
- InChI=1S/C16H21NO6/c1-12(2)10-22-15(18)7-4-8-16(19)23-11-13-5-3-6-14(9-13)17(20)21/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3
- InChI Key
- FBQYKUGLGNSMMG-UHFFFAOYSA-N
- Formula
- C16H21NO6
- SMILES
-
CC(C)COC(=O)CCCC(=O)OCc1cccc([
N+](=O)[O-])c1 - 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 | -738.31 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 47.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 101.44 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.41 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.007 | Crippen Calculated Property | |
| McVol | 244.840 | ml/mol | McGowan Calculated Property |
| Inp | 2546.00 | NIST | |
| Tboil | 632.23 | K | Relay (1.0) Calculated Property |
| Tfus | 298.84 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [349.73; 786.20] | 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 | 2.33650e+01 | |||
| Coefficient B | 1.38110e+00 | |||
| Coefficient C | -7.03160e-04 | |||
| Coefficient D | 8.49000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 349.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 427.72 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 497.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 559.97 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 614.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 662.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 703.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 737.07 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 764.70 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 786.20 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, isobutyl 3-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
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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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