- InChI
- InChI=1S/C4H4Cl4O2/c1-2(5)10-3(9)4(6,7)8/h2H,1H3
- InChI Key
- VYQBFWLIQIAUBR-UHFFFAOYSA-N
- Formula
- C4H4Cl4O2
- SMILES
- CC(Cl)OC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 225.89
- Other Names
-
- Ethanol, 1-chloro, trichloroacetate
- 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.
- I : 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 | -502.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.34 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.485 | Crippen Calculated Property | |
| McVol | 123.620 | ml/mol | McGowan Calculated Property |
| Inp | [1023.00; 1050.00] |
|
|
| Inp | 1036.00 | NIST | |
| Inp | 1023.00 | NIST | |
| Inp | 1050.00 | NIST | |
| Inp | 1048.00 | NIST | |
| Inp | 1036.00 | NIST | |
| I | [1545.00; 1587.00] |
|
|
| I | 1547.00 | NIST | |
| I | 1545.00 | NIST | |
| I | 1550.00 | NIST | |
| I | 1554.00 | NIST | |
| I | Outlier 1587.00 | NIST | |
| I | 1547.00 | NIST | |
| Tboil | 454.99 | K | Relay (1.0) Calculated Property |
| Tfus | 267.92 | 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 | [158.52; 268.89] | 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 | 5.00700e+01 | |||
| Coefficient B | 4.87920e-01 | |||
| Coefficient C | -3.55800e-04 | |||
| Coefficient D | 8.67000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 158.52 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 181.99 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 202.02 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 218.89 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 232.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 244.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 253.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 260.14 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 265.28 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 268.89 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0064020; 0.0002844] | Pa×s | [284.27; 502.10] |
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 | -1.22290e+01 | |||
| Coefficient B | 2.04044e+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. | 284.27 | |||
| Temperature range, max. | 502.10 | |||
| η | 0.0064020 | Pa×s | 284.27 | Calculated Property |
| η | 0.0036452 | Pa×s | 308.47 | Calculated Property |
| η | 0.0022528 | Pa×s | 332.68 | Calculated Property |
| η | 0.0014862 | Pa×s | 356.88 | Calculated Property |
| η | 0.0010336 | Pa×s | 381.09 | Calculated Property |
| η | 0.0007507 | Pa×s | 405.29 | Calculated Property |
| η | 0.0005653 | Pa×s | 429.49 | Calculated Property |
| η | 0.0004387 | Pa×s | 453.70 | Calculated Property |
| η | 0.0003494 | Pa×s | 477.90 | Calculated Property |
| η | 0.0002844 | Pa×s | 502.10 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-chloroethyl trichloroacetate.
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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