- InChI
- InChI=1S/C20H29NO6/c1-16(2)15-26-19(22)12-7-5-3-4-6-8-13-20(23)27-18-11-9-10-17(14-18)21(24)25/h9-11,14,16H,3-8,12-13,15H2,1-2H3
- InChI Key
- OROMGPQQXKVYFZ-UHFFFAOYSA-N
- Formula
- C20H29NO6
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
cc([N+](=O)[O-])c1 - Molecular Weight1
- 379.45
- 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 | -848.58 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 57.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.90 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.17 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.820 | Crippen Calculated Property | |
| McVol | 301.200 | ml/mol | McGowan Calculated Property |
| Inp | 2944.00 | NIST | |
| Tboil | 657.91 | K | Relay (1.0) Calculated Property |
| Tfus | 326.71 | 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 | [434.58; 992.57] | 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 | 1.97290e+01 | |||
| Coefficient B | 1.76110e+00 | |||
| Coefficient C | -9.20760e-04 | |||
| Coefficient D | 1.32500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 434.58 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 533.39 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 622.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 700.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 770.42 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 831.02 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 883.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 927.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 963.47 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 992.57 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic 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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