- InChI
- InChI=1S/C3H2Cl4O2/c4-1-9-2(8)3(5,6)7/h1H2
- InChI Key
- JUBDPPCRYPFPIX-UHFFFAOYSA-N
- Formula
- C3H2Cl4O2
- SMILES
- O=C(OCCl)C(Cl)(Cl)Cl
- Molecular Weight1
- 211.86
- 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 | -438.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 53.44 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.096 | Crippen Calculated Property | |
| McVol | 109.530 | ml/mol | McGowan Calculated Property |
| Inp | [1012.00; 1038.00] |
|
|
| Inp | 1021.00 | NIST | |
| Inp | 1012.00 | NIST | |
| Inp | 1038.00 | NIST | |
| Inp | 1031.00 | NIST | |
| I | [1653.00; 1678.00] |
|
|
| I | 1654.00 | NIST | |
| I | 1653.00 | NIST | |
| I | 1657.00 | NIST | |
| I | 1661.00 | NIST | |
| I | 1678.00 | NIST | |
| Tboil | 460.99 | K | Relay (1.0) Calculated Property |
| Tfus | 275.65 | 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 | [137.62; 216.76] | 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 | 5.26610e+01 | |||
| Coefficient B | 3.87000e-01 | |||
| Coefficient C | -2.98200e-04 | |||
| Coefficient D | 7.53000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 137.62 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 155.58 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 170.70 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 183.21 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 193.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 201.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 207.45 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 211.89 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 214.92 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 216.76 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0048272; 0.0003265] | Pa×s | [288.00; 485.24] |
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 | -1.19601e+01 | |||
| Coefficient B | 1.90846e+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. | 288.00 | |||
| Temperature range, max. | 485.24 | |||
| η | 0.0048272 | Pa×s | 288.00 | Calculated Property |
| η | 0.0030212 | Pa×s | 309.92 | Calculated Property |
| η | 0.0020117 | Pa×s | 331.83 | Calculated Property |
| η | 0.0014087 | Pa×s | 353.75 | Calculated Property |
| η | 0.0010283 | Pa×s | 375.66 | Calculated Property |
| η | 0.0007771 | Pa×s | 397.58 | Calculated Property |
| η | 0.0006048 | Pa×s | 419.50 | Calculated Property |
| η | 0.0004825 | Pa×s | 441.41 | Calculated Property |
| η | 0.0003933 | Pa×s | 463.33 | Calculated Property |
| η | 0.0003265 | Pa×s | 485.24 | Calculated Property |
Similar Compounds
Find more compounds similar to chloromethyl 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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