- InChI
- InChI=1S/C3H3Cl3O2/c4-1-8-3(7)2(5)6/h2H,1H2
- InChI Key
- FVCUMUOCIBFJLZ-UHFFFAOYSA-N
- Formula
- C3H3Cl3O2
- SMILES
- O=C(OCCl)C(Cl)Cl
- Molecular Weight1
- 177.41
- 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 | -455.69 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 51.30 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.530 | Crippen Calculated Property | |
| McVol | 97.290 | ml/mol | McGowan Calculated Property |
| Inp | [926.00; 976.00] |
|
|
| Inp | 960.00 | NIST | |
| Inp | 926.00 | NIST | |
| Inp | 962.00 | NIST | |
| Inp | 976.00 | NIST | |
| Inp | 960.00 | NIST | |
| I | [1687.00; 1706.00] |
|
|
| I | 1687.00 | NIST | |
| I | 1705.00 | NIST | |
| I | 1695.00 | NIST | |
| I | 1706.00 | NIST | |
| I | 1700.00 | NIST | |
| Tboil | 452.43 | K | Relay (1.0) Calculated Property |
| Tfus | 260.07 | 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 | [125.36; 207.56] | 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 | 6.25610e+01 | |||
| Coefficient B | 2.60300e-01 | |||
| Coefficient C | -1.09200e-04 | |||
| Coefficient D | -6.10000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 125.36 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 140.71 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 154.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 166.87 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 177.63 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 186.83 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 194.44 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 200.45 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 204.83 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 207.56 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0062973; 0.0003241] | Pa×s | [240.66; 450.09] |
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 | -1.14435e+01 | |||
| Coefficient B | 1.53442e+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. | 240.66 | |||
| Temperature range, max. | 450.09 | |||
| η | 0.0062973 | Pa×s | 240.66 | Calculated Property |
| η | 0.0035894 | Pa×s | 263.93 | Calculated Property |
| η | 0.0022410 | Pa×s | 287.20 | Calculated Property |
| η | 0.0015015 | Pa×s | 310.47 | Calculated Property |
| η | 0.0010638 | Pa×s | 333.74 | Calculated Property |
| η | 0.0007884 | Pa×s | 357.01 | Calculated Property |
| η | 0.0006060 | Pa×s | 380.28 | Calculated Property |
| η | 0.0004802 | Pa×s | 403.55 | Calculated Property |
| η | 0.0003903 | Pa×s | 426.82 | Calculated Property |
| η | 0.0003241 | Pa×s | 450.09 | Calculated Property |
Similar Compounds
Find more compounds similar to chloromethyl dichloroacetate.
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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