- 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [461.40; 1058.60] | 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 | 5.18000e+00 | |||
| Coefficient B | 1.96364e+00 | |||
| Coefficient C | -1.13192e-03 | |||
| Coefficient D | 2.21700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 461.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 568.02 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 662.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 746.85 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 820.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 884.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 939.60 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 986.53 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1025.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1058.60 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006969; 0.0000922] | Pa×s | [534.14; 792.21] |
Joback Predicted correlation
|
| Equation | Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K | |||
| Coefficient A | -1.34765e+01 | |||
| Coefficient B | 3.31571e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Comment | Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc. | |||
| Temperature range, min. | 534.14 | |||
| Temperature range, max. | 792.21 | |||
| η | 0.0006969 | Pa×s | 534.14 | Calculated Property |
| η | 0.0005079 | Pa×s | 562.81 | Calculated Property |
| η | 0.0003817 | Pa×s | 591.49 | Calculated Property |
| η | 0.0002946 | Pa×s | 620.16 | Calculated Property |
| η | 0.0002326 | Pa×s | 648.84 | Calculated Property |
| η | 0.0001873 | Pa×s | 677.51 | Calculated Property |
| η | 0.0001536 | Pa×s | 706.19 | Calculated Property |
| η | 0.0001279 | Pa×s | 734.86 | Calculated Property |
| η | 0.0001079 | Pa×s | 763.54 | Calculated Property |
| η | 0.0000922 | Pa×s | 792.21 | 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
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