- InChI
- InChI=1S/C15H14Cl4O4/c1-2-3-4-7-22-11(20)5-6-12(21)23-15-10(17)8-9(16)13(18)14(15)19/h5-6,8H,2-4,7H2,1H3
- InChI Key
- JHGVKYBIGKRNCD-AATRIKPKSA-N
- Formula
- C15H14Cl4O4
- SMILES
-
CCCCCOC(=O)/C=C/C(=O)Oc1c(Cl)c
c(Cl)c(Cl)c1Cl - Molecular Weight1
- 400.08
- 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 | -708.94 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 52.82 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 110.42 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.495 | Crippen Calculated Property | |
| McVol | 257.990 | ml/mol | McGowan Calculated Property |
| Inp | [2610.00; 2610.00] |
|
|
| Inp | 2610.00 | NIST | |
| Inp | 2610.00 | NIST | |
| Tboil | 620.06 | K | Relay (1.0) Calculated Property |
| Tfus | 346.65 | 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 | [348.92; 681.22] | 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 | 1.00744e+02 | |||
| Coefficient B | 1.04952e+00 | |||
| Coefficient C | -5.31440e-04 | |||
| Coefficient D | 6.24000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 348.92 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 408.29 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 461.58 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 509.00 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 550.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 587.01 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 617.99 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 643.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 664.90 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 681.22 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003555; 0.0000685] | Pa×s | [534.57; 757.39] |
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 | -1.35393e+01 | |||
| Coefficient B | 2.99218e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 534.57 | |||
| Temperature range, max. | 757.39 | |||
| η | 0.0003555 | Pa×s | 534.57 | Calculated Property |
| η | 0.0002775 | Pa×s | 559.33 | Calculated Property |
| η | 0.0002212 | Pa×s | 584.09 | Calculated Property |
| η | 0.0001796 | Pa×s | 608.84 | Calculated Property |
| η | 0.0001482 | Pa×s | 633.60 | Calculated Property |
| η | 0.0001241 | Pa×s | 658.36 | Calculated Property |
| η | 0.0001053 | Pa×s | 683.12 | Calculated Property |
| η | 0.0000903 | Pa×s | 707.87 | Calculated Property |
| η | 0.0000783 | Pa×s | 732.63 | Calculated Property |
| η | 0.0000685 | Pa×s | 757.39 | Calculated Property |
Similar Compounds
Find more compounds similar to Fumaric acid, pentyl 2,3,4,6-tetrachlorophenyl 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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