- InChI
- InChI=1S/C15H19NO6/c1-11(2)10-21-14(17)7-4-8-15(18)22-13-6-3-5-12(9-13)16(19)20/h3,5-6,9,11H,4,7-8,10H2,1-2H3
- InChI Key
- FQIGKIYQAZKJSC-UHFFFAOYSA-N
- Formula
- C15H19NO6
- SMILES
-
CC(C)COC(=O)CCCC(=O)Oc1cccc([N
+](=O)[O-])c1 - Molecular Weight1
- 309.32
- 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 | -740.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 99.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.32 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.870 | Crippen Calculated Property | |
| McVol | 230.750 | ml/mol | McGowan Calculated Property |
| Inp | 2390.00 | NIST | |
| Tboil | 626.06 | K | Relay (1.0) Calculated Property |
| Tfus | 322.02 | 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 | [328.51; 734.61] | 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 | 2.42740e+01 | |||
| Coefficient B | 1.28610e+00 | |||
| Coefficient C | -6.48760e-04 | |||
| Coefficient D | 7.30000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 328.51 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 401.30 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 466.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 524.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 575.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 620.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 658.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 689.55 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 715.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 734.61 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Glutaric acid, isobutyl 3-nitrophenyl 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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