- InChI
- InChI=1S/C21H31NO6/c1-17(2)15-27-20(23)9-7-5-3-4-6-8-10-21(24)28-16-18-11-13-19(14-12-18)22(25)26/h11-14,17H,3-10,15-16H2,1-2H3
- InChI Key
- MPEFIVANZIGVMR-UHFFFAOYSA-N
- Formula
- C21H31NO6
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)OCc1c
cc([N+](=O)[O-])cc1 - Molecular Weight1
- 393.48
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -850.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 60.37 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 119.01 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.23 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.958 | Crippen Calculated Property | |
| McVol | 315.290 | ml/mol | McGowan Calculated Property |
| Inp | [2981.00; 2981.00] |
|
|
| Inp | 2981.00 | NIST | |
| Inp | 2981.00 | NIST | |
| Tboil | 665.11 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [1037.01; 1091.79] | J/mol×K | [979.58; 1202.62] |
|
| Cp,gas | 1037.01 | J/mol×K | 979.58 | Joback Calculated Property |
| Cp,gas | 1049.69 | J/mol×K | 1016.75 | Joback Calculated Property |
| Cp,gas | 1060.89 | J/mol×K | 1053.93 | Joback Calculated Property |
| Cp,gas | 1070.65 | J/mol×K | 1091.10 | Joback Calculated Property |
| Cp,gas | 1079.03 | J/mol×K | 1128.27 | Joback Calculated Property |
| Cp,gas | 1086.06 | J/mol×K | 1165.44 | Joback Calculated Property |
| Cp,gas | 1091.79 | J/mol×K | 1202.62 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-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
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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