- InChI
- InChI=1S/C13H11Cl5O4/c1-4-21-11(19)13(2,3)12(20)22-10-8(17)6(15)5(14)7(16)9(10)18/h4H2,1-3H3
- InChI Key
- BUDYUENCDUJLKS-UHFFFAOYSA-N
- Formula
- C13H11Cl5O4
- SMILES
-
CCOC(=O)C(C)(C)C(=O)Oc1c(Cl)c(
Cl)c(Cl)c(Cl)c1Cl - Molecular Weight1
- 408.49
- 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 | -770.19 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.70 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 5.448 | Crippen Calculated Property | |
| McVol | 246.350 | ml/mol | McGowan Calculated Property |
| Inp | [2462.00; 2462.00] |
|
|
| Inp | 2462.00 | NIST | |
| Inp | 2462.00 | NIST | |
| Tboil | 613.59 | K | Relay (1.0) Calculated Property |
| Tfus | 374.42 | 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 | [335.00; 615.32] | 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 | 1.19461e+02 | |||
| Coefficient B | 9.12660e-01 | |||
| Coefficient C | -4.64000e-04 | |||
| Coefficient D | 4.72000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 335.00 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 386.36 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 432.31 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 473.02 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 508.62 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 539.27 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 565.12 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 586.31 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 602.99 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 615.32 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0003050; 0.0000705] | Pa×s | [561.97; 757.66] |
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 | -1.37685e+01 | |||
| Coefficient B | 3.18822e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 561.97 | |||
| Temperature range, max. | 757.66 | |||
| η | 0.0003050 | Pa×s | 561.97 | Calculated Property |
| η | 0.0002469 | Pa×s | 583.71 | Calculated Property |
| η | 0.0002029 | Pa×s | 605.46 | Calculated Property |
| η | 0.0001691 | Pa×s | 627.20 | Calculated Property |
| η | 0.0001426 | Pa×s | 648.94 | Calculated Property |
| η | 0.0001216 | Pa×s | 670.69 | Calculated Property |
| η | 0.0001047 | Pa×s | 692.43 | Calculated Property |
| η | 0.0000910 | Pa×s | 714.17 | Calculated Property |
| η | 0.0000798 | Pa×s | 735.92 | Calculated Property |
| η | 0.0000705 | Pa×s | 757.66 | Calculated Property |
Similar Compounds
Find more compounds similar to Dimethylmalonic acid, ethyl pentachlorophenyl 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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