- InChI
- InChI=1S/C20H29NO6/c1-16(2)15-26-19(22)9-7-5-3-4-6-8-10-20(23)27-18-13-11-17(12-14-18)21(24)25/h11-14,16H,3-10,15H2,1-2H3
- InChI Key
- JMZLZROZFBZOPM-UHFFFAOYSA-N
- Formula
- C20H29NO6
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)Oc1cc
c([N+](=O)[O-])cc1 - 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 | -851.10 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 54.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 114.68 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.09 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.820 | Crippen Calculated Property | |
| McVol | 301.200 | ml/mol | McGowan Calculated Property |
| Inp | [2988.00; 2988.00] |
|
|
| Inp | 2988.00 | NIST | |
| Inp | 2988.00 | NIST | |
| Tboil | 658.25 | K | Relay (1.0) Calculated Property |
| Tfus | 353.15 | 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 | [988.83; 1044.43] | J/mol×K | [992.64; 1219.48] |
|
| Cp,gas | 988.83 | J/mol×K | 992.64 | Joback Calculated Property |
| Cp,gas | 1001.42 | J/mol×K | 1030.45 | Joback Calculated Property |
| Cp,gas | 1012.62 | J/mol×K | 1068.25 | Joback Calculated Property |
| Cp,gas | 1022.49 | J/mol×K | 1106.06 | Joback Calculated Property |
| Cp,gas | 1031.05 | J/mol×K | 1143.87 | Joback Calculated Property |
| Cp,gas | 1038.35 | J/mol×K | 1181.67 | Joback Calculated Property |
| Cp,gas | 1044.43 | J/mol×K | 1219.48 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, isobutyl 4-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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