- InChI
- InChI=1S/C4H5Cl3O2/c1-2(5)9-4(8)3(6)7/h2-3H,1H3
- InChI Key
- XALCRQMVXZOFGU-UHFFFAOYSA-N
- Formula
- C4H5Cl3O2
- SMILES
- CC(Cl)OC(=O)C(Cl)Cl
- Molecular Weight1
- 191.44
- Other Names
-
- Ethanol, 1-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 | -514.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 16.03 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 54.85 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.918 | Crippen Calculated Property | |
| McVol | 111.380 | ml/mol | McGowan Calculated Property |
| Inp | [979.00; 994.00] |
|
|
| Inp | 980.00 | NIST | |
| Inp | 980.00 | NIST | |
| Inp | 979.00 | NIST | |
| Inp | 985.00 | NIST | |
| Inp | 994.00 | NIST | |
| I | [1594.00; 1614.00] |
|
|
| I | 1594.00 | NIST | |
| I | 1594.00 | NIST | |
| I | 1614.00 | NIST | |
| I | 1602.00 | NIST | |
| I | 1601.00 | NIST | |
| I | 1611.00 | NIST | |
| Tboil | 442.82 | K | Relay (1.0) Calculated Property |
| Tfus | 256.82 | 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 | [146.26; 259.69] | 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 | 5.99700e+01 | |||
| Coefficient B | 3.61220e-01 | |||
| Coefficient C | -1.66800e-04 | |||
| Coefficient D | 5.30000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 146.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 167.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 185.88 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 202.55 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 217.15 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 229.70 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 240.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 248.70 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 255.19 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 259.69 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0093993; 0.0002931] | Pa×s | [236.93; 467.38] |
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 | -1.17004e+01 | |||
| Coefficient B | 1.66640e+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. | 236.93 | |||
| Temperature range, max. | 467.38 | |||
| η | 0.0093993 | Pa×s | 236.93 | Calculated Property |
| η | 0.0047335 | Pa×s | 262.54 | Calculated Property |
| η | 0.0026929 | Pa×s | 288.14 | Calculated Property |
| η | 0.0016797 | Pa×s | 313.75 | Calculated Property |
| η | 0.0011251 | Pa×s | 339.35 | Calculated Property |
| η | 0.0007972 | Pa×s | 364.96 | Calculated Property |
| η | 0.0005910 | Pa×s | 390.56 | Calculated Property |
| η | 0.0004545 | Pa×s | 416.17 | Calculated Property |
| η | 0.0003604 | Pa×s | 441.77 | Calculated Property |
| η | 0.0002931 | Pa×s | 467.38 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-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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