- InChI
- InChI=1S/C26H37Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-32-24(30)16-17-25(31)33-26-22(28)19-21(27)20-23(26)29/h16-17,19-20H,2-15,18H2,1H3/b17-16+
- InChI Key
- OERIBWCXCWLROJ-WUKNDPDISA-N
- Formula
- C26H37Cl3O4
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)C=CC(=O)
Oc1c(Cl)cc(Cl)cc1Cl - Molecular Weight1
- 519.93
- 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).
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -925.73 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 77.50 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 142.11 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 9.133 | Crippen Calculated Property | |
| McVol | 400.740 | ml/mol | McGowan Calculated Property |
| Inp | [3547.00; 3547.00] |
|
|
| Inp | 3547.00 | NIST | |
| Inp | 3547.00 | NIST | |
| Tboil | 672.50 | K | Relay (1.0) Calculated Property |
| Tfus | 330.51 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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 | [566.32; 1243.50] | 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 | 6.35550e+01 | |||
| Coefficient B | 2.14722e+00 | |||
| Coefficient C | -1.17648e-03 | |||
| Coefficient D | 2.09200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 566.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 685.21 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 791.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 886.28 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 969.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 1042.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 1106.05 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1160.13 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1205.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1243.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001332; 0.0000165] | Pa×s | [616.10; 918.12] |
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 | -1.52663e+01 | |||
| Coefficient B | 3.90788e+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. | 616.10 | |||
| Temperature range, max. | 918.12 | |||
| η | 0.0001332 | Pa×s | 616.10 | Calculated Property |
| η | 0.0000960 | Pa×s | 649.66 | Calculated Property |
| η | 0.0000715 | Pa×s | 683.22 | Calculated Property |
| η | 0.0000547 | Pa×s | 716.77 | Calculated Property |
| η | 0.0000428 | Pa×s | 750.33 | Calculated Property |
| η | 0.0000343 | Pa×s | 783.89 | Calculated Property |
| η | 0.0000279 | Pa×s | 817.45 | Calculated Property |
| η | 0.0000231 | Pa×s | 851.01 | Calculated Property |
| η | 0.0000194 | Pa×s | 884.56 | Calculated Property |
| η | 0.0000165 | Pa×s | 918.12 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, hexadecyl 2,4,6-trichlorophenyl 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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