- InChI
- InChI=1S/C4H5Cl3O2/c5-1-2-9-4(8)3(6)7/h3H,1-2H2
- InChI Key
- HSIYFNKETHDXJA-UHFFFAOYSA-N
- Formula
- C4H5Cl3O2
- SMILES
- O=C(OCCCl)C(Cl)Cl
- Molecular Weight1
- 191.44
- Other Names
-
- Ethanol, 2-chloro, dichloroacetate
- 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 | -473.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.55 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.00 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.572 | Crippen Calculated Property | |
| McVol | 111.380 | ml/mol | McGowan Calculated Property |
| Inp | [1083.00; 1094.00] |
|
|
| Inp | 1083.00 | NIST | |
| Inp | 1083.00 | NIST | |
| Inp | 1094.00 | NIST | |
| Inp | 1094.00 | NIST | |
| Inp | 1083.00 | NIST | |
| I | [1846.00; 1876.00] |
|
|
| I | 1846.00 | NIST | |
| I | 1870.00 | NIST | |
| I | 1866.00 | NIST | |
| I | 1873.00 | NIST | |
| I | 1876.00 | NIST | |
| I | 1846.00 | NIST | |
| Tboil | 468.93 | K | Relay (1.0) Calculated Property |
| Tfus | 260.33 | 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 | [146.57; 259.15] | 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 | 6.16520e+01 | |||
| Coefficient B | 3.55300e-01 | |||
| Coefficient C | -1.63600e-04 | |||
| Coefficient D | 5.80000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.57 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.13 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 185.63 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 202.10 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 216.54 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 228.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 239.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 247.96 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 254.52 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 259.15 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0060845; 0.0003161] | Pa×s | [251.93; 464.36] |
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 | -1.15664e+01 | |||
| Coefficient B | 1.62858e+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. | 251.93 | |||
| Temperature range, max. | 464.36 | |||
| η | 0.0060845 | Pa×s | 251.93 | Calculated Property |
| η | 0.0034972 | Pa×s | 275.53 | Calculated Property |
| η | 0.0021937 | Pa×s | 299.14 | Calculated Property |
| η | 0.0014732 | Pa×s | 322.74 | Calculated Property |
| η | 0.0010445 | Pa×s | 346.35 | Calculated Property |
| η | 0.0007738 | Pa×s | 369.95 | Calculated Property |
| η | 0.0005942 | Pa×s | 393.55 | Calculated Property |
| η | 0.0004702 | Pa×s | 417.16 | Calculated Property |
| η | 0.0003815 | Pa×s | 440.76 | Calculated Property |
| η | 0.0003161 | Pa×s | 464.36 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-chloroethyl 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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