- InChI
- InChI=1S/C23H31Cl3O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-29-21(27)13-14-22(28)30-23-19(25)16-18(24)17-20(23)26/h13-14,16-17H,2-12,15H2,1H3/b14-13+
- InChI Key
- RFHVSCGCTYDDEL-BUHFOSPRSA-N
- Formula
- C23H31Cl3O4
- SMILES
-
CCCCCCCCCCCCCOC(=O)C=CC(=O)Oc1
c(Cl)cc(Cl)cc1Cl - Molecular Weight1
- 477.85
- 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.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -858.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 69.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 130.39 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 7.963 | Crippen Calculated Property | |
| McVol | 358.470 | ml/mol | McGowan Calculated Property |
| Inp | [3231.00; 3231.00] |
|
|
| Inp | 3231.00 | NIST | |
| Inp | 3231.00 | NIST | |
| Tboil | 651.93 | K | Relay (1.0) Calculated Property |
| Tfus | 326.48 | 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 | [502.68; 1088.72] | 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 | 6.62820e+01 | |||
| Coefficient B | 1.86222e+00 | |||
| Coefficient C | -1.01328e-03 | |||
| Coefficient D | 1.73500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 502.68 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 605.96 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 698.41 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 780.60 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 853.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 916.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 971.00 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 1017.59 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 1056.65 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 1088.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0001979; 0.0000268] | Pa×s | [582.29; 857.52] |
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 | -1.47537e+01 | |||
| Coefficient B | 3.62540e+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. | 582.29 | |||
| Temperature range, max. | 857.52 | |||
| η | 0.0001979 | Pa×s | 582.29 | Calculated Property |
| η | 0.0001451 | Pa×s | 612.87 | Calculated Property |
| η | 0.0001095 | Pa×s | 643.45 | Calculated Property |
| η | 0.0000848 | Pa×s | 674.03 | Calculated Property |
| η | 0.0000672 | Pa×s | 704.61 | Calculated Property |
| η | 0.0000542 | Pa×s | 735.19 | Calculated Property |
| η | 0.0000445 | Pa×s | 765.77 | Calculated Property |
| η | 0.0000371 | Pa×s | 796.36 | Calculated Property |
| η | 0.0000314 | Pa×s | 826.94 | Calculated Property |
| η | 0.0000268 | Pa×s | 857.52 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, 2,4,6-trichlorophenyl tridecyl 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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