- InChI
- InChI=1S/C22H38O4/c1-4-6-7-8-9-10-11-12-13-14-18-25-21(23)16-17-22(24)26-19-20(3)15-5-2/h13-14,16-17,20H,4-12,15,18-19H2,1-3H3/b14-13+,17-16+
- InChI Key
- CNZKTZSJMXPTQV-VLDVYECUSA-N
- Formula
- C22H38O4
- SMILES
-
CCCCCCCCCC=CCOC(=O)C=CC(=O)OCC
(C)CCC - Molecular Weight1
- 366.53
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- η : Dynamic viscosity (Pa×s).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfusH° | 58.35 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 107.44 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.762 | Crippen Calculated Property | |
| McVol | 327.120 | ml/mol | McGowan Calculated Property |
| Inp | [2535.00; 2535.00] |
|
|
| Inp | 2535.00 | NIST | |
| Inp | 2535.00 | NIST | |
| Tboil | 618.05 | K | Relay (1.0) Calculated Property |
| Tc | 800.81 | K | Relay (1.0) Calculated Property |
| Tfus | 251.37 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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 | [476.54; 1109.92] | 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 | 3.66200e+00 | |||
| Coefficient B | 2.03016e+00 | |||
| Coefficient C | -1.15460e-03 | |||
| Coefficient D | 2.30700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 476.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 587.59 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 686.78 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 774.82 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 852.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 920.39 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 979.38 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1030.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1073.42 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1109.92 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0013320; 0.0000401] | Pa×s | [397.20; 711.08] |
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 | -1.45559e+01 | |||
| Coefficient B | 3.15170e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 397.20 | |||
| Temperature range, max. | 711.08 | |||
| η | 0.0013320 | Pa×s | 397.20 | Calculated Property |
| η | 0.0007020 | Pa×s | 432.08 | Calculated Property |
| η | 0.0004071 | Pa×s | 466.95 | Calculated Property |
| η | 0.0002547 | Pa×s | 501.83 | Calculated Property |
| η | 0.0001693 | Pa×s | 536.70 | Calculated Property |
| η | 0.0001183 | Pa×s | 571.58 | Calculated Property |
| η | 0.0000862 | Pa×s | 606.46 | Calculated Property |
| η | 0.0000650 | Pa×s | 641.33 | Calculated Property |
| η | 0.0000504 | Pa×s | 676.21 | Calculated Property |
| η | 0.0000401 | Pa×s | 711.08 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2-methylpentyl dodec-2-en-1-yl 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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