- InChI
- InChI=1S/C3H2Cl4O2/c4-2(8)9-1-3(5,6)7/h1H2
- InChI Key
- LJCZNYWLQZZIOS-UHFFFAOYSA-N
- Formula
- C3H2Cl4O2
- SMILES
- O=C(Cl)OCC(Cl)(Cl)Cl
- Molecular Weight1
- 211.86
- CAS
- 17341-93-4
- Other Names
-
- 2,2,2-Trichloroethoxycarbonyl chloride
- 2,2,2-Trichloroethyl chloroformate
- Chloroformic acid 2,2,2-trichloroethyl ester
- Formic acid, chloro-, 2,2,2-trichloroethyl ester
- Trichloroethyl chloroformate
- 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).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -463.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 49.53 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.732 | Crippen Calculated Property | |
| McVol | 109.530 | ml/mol | McGowan Calculated Property |
| Tboil | 444.70 | K | NIST |
| Tc | 643.11 | K | Relay (1.0) Calculated Property |
| Tfus | 274.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate 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 | [0.0067467; 0.0003265] | Pa×s | [274.15; 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. | 274.15 | |||
| Temperature range, max. | 485.24 | |||
| η | 0.0067467 | Pa×s | 274.15 | Calculated Property |
| η | 0.0038978 | Pa×s | 297.60 | Calculated Property |
| η | 0.0024398 | Pa×s | 321.06 | Calculated Property |
| η | 0.0016278 | Pa×s | 344.51 | Calculated Property |
| η | 0.0011435 | Pa×s | 367.97 | Calculated Property |
| η | 0.0008381 | Pa×s | 391.42 | Calculated Property |
| η | 0.0006362 | Pa×s | 414.88 | Calculated Property |
| η | 0.0004974 | Pa×s | 438.33 | Calculated Property |
| η | 0.0003987 | Pa×s | 461.79 | Calculated Property |
| η | 0.0003265 | Pa×s | 485.24 | Calculated Property |
Similar Compounds
Find more compounds similar to Carbonochloridic acid, 2,2,2-trichloroethyl ester.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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