- InChI
- InChI=1S/C13H11Cl3O4/c1-2-5-19-11(17)3-4-12(18)20-10-7-8(14)6-9(15)13(10)16/h3-4,6-7H,2,5H2,1H3
- InChI Key
- PSHHEPLAPIWQBF-UHFFFAOYSA-N
- Formula
- C13H11Cl3O4
- SMILES
-
CCCOC(=O)/C=C/C(=O)Oc1cc(Cl)cc
(Cl)c1Cl - Molecular Weight1
- 337.59
- 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 | -667.40 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 97.98 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 4.062 | Crippen Calculated Property | |
| McVol | 217.570 | ml/mol | McGowan Calculated Property |
| Inp | [2211.00; 2211.00] |
|
|
| Inp | 2211.00 | NIST | |
| Inp | 2211.00 | NIST | |
| Tboil | 604.12 | K | Relay (1.0) Calculated Property |
| Tfus | 335.39 | 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 | [290.54; 572.81] | 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 | 7.53720e+01 | |||
| Coefficient B | 9.12220e-01 | |||
| Coefficient C | -4.69280e-04 | |||
| Coefficient D | 5.45000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 290.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 341.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 387.64 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 428.30 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 463.94 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 494.73 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 520.84 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 542.44 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 559.71 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 572.81 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0006137; 0.0000953] | Pa×s | [469.59; 696.53] |
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 | -1.31112e+01 | |||
| Coefficient B | 2.68380e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 469.59 | |||
| Temperature range, max. | 696.53 | |||
| η | 0.0006137 | Pa×s | 469.59 | Calculated Property |
| η | 0.0004586 | Pa×s | 494.81 | Calculated Property |
| η | 0.0003526 | Pa×s | 520.02 | Calculated Property |
| η | 0.0002777 | Pa×s | 545.24 | Calculated Property |
| η | 0.0002234 | Pa×s | 570.45 | Calculated Property |
| η | 0.0001831 | Pa×s | 595.67 | Calculated Property |
| η | 0.0001525 | Pa×s | 620.88 | Calculated Property |
| η | 0.0001288 | Pa×s | 646.10 | Calculated Property |
| η | 0.0001102 | Pa×s | 671.31 | Calculated Property |
| η | 0.0000953 | Pa×s | 696.53 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, propyl 2,3,5-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
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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