- InChI
- InChI=1S/C22H32O6/c1-17(2)14-25-21(23)9-7-5-3-4-6-8-10-22(24)26-15-18-11-12-19-20(13-18)28-16-27-19/h11-13,17H,3-10,14-16H2,1-2H3
- InChI Key
- JIBUTEMOLZBQPK-UHFFFAOYSA-N
- Formula
- C22H32O6
- SMILES
-
CC(C)COC(=O)CCCCCCCCC(=O)OCc1c
cc2c(c1)OCO2 - Molecular Weight1
- 392.49
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- 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 | -1113.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 64.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 111.95 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.19 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.778 | Crippen Calculated Property | |
| McVol | 312.840 | ml/mol | McGowan Calculated Property |
| Inp | [2893.00; 2893.00] |
|
|
| Inp | 2893.00 | NIST | |
| Inp | 2893.00 | NIST | |
| Tboil | 672.59 | 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 | [1026.71; 1099.08] | J/mol×K | [920.91; 1131.74] |
|
| Cp,gas | 1026.71 | J/mol×K | 920.91 | Joback Calculated Property |
| Cp,gas | 1041.64 | J/mol×K | 956.05 | Joback Calculated Property |
| Cp,gas | 1055.35 | J/mol×K | 991.19 | Joback Calculated Property |
| Cp,gas | 1067.89 | J/mol×K | 1026.32 | Joback Calculated Property |
| Cp,gas | 1079.31 | J/mol×K | 1061.46 | Joback Calculated Property |
| Cp,gas | 1089.69 | J/mol×K | 1096.60 | Joback Calculated Property |
| Cp,gas | 1099.08 | J/mol×K | 1131.74 | Joback Calculated Property |
| η | [0.0000514; 0.0006969] | Pa×s | [534.14; 920.91] |
|
| η | 0.0006969 | Pa×s | 534.14 | Joback Calculated Property |
| η | 0.0003571 | Pa×s | 598.60 | Joback Calculated Property |
| η | 0.0002084 | Pa×s | 663.06 | Joback Calculated Property |
| η | 0.0001338 | Pa×s | 727.53 | Joback Calculated Property |
| η | 0.0000924 | Pa×s | 791.99 | Joback Calculated Property |
| η | 0.0000674 | Pa×s | 856.45 | Joback Calculated Property |
| η | 0.0000514 | Pa×s | 920.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Sebacic acid, (1,3-benzodioxol-5-yl)methyl isobutyl 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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