- InChI
- InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3
- InChI Key
- VHFUHRXYRYWELT-UHFFFAOYSA-N
- Formula
- C3H3Cl3O2
- SMILES
- COC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 177.41
- CAS
- 598-99-2
- Other Names
-
- Methyl trichloroacetate
- UN 2533
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- 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).
- IE : Ionization energy (eV).
- 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 |
|---|---|---|---|
| ΔcH°liquid | [-1218.00; -1211.00] | kJ/mol |
|
| ΔcH°liquid | -1218.00 ± 8.00 | kJ/mol | NIST |
| ΔcH°liquid | -1211.00 | kJ/mol | NIST |
| ΔfH°gas | -404.86 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 13.07 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [48.30; 48.33] | kJ/mol |
|
| ΔvapH° | 48.33 ± 0.12 | kJ/mol | NIST |
| ΔvapH° | 48.30 ± 0.10 | kJ/mol | NIST |
| IE | 11.00 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.530 | Crippen Calculated Property | |
| McVol | 97.290 | ml/mol | McGowan Calculated Property |
| Inp | [867.00; 934.00] |
|
|
| Inp | 875.00 | NIST | |
| Inp | 897.00 | NIST | |
| Inp | 875.00 | NIST | |
| Inp | 867.00 | NIST | |
| Inp | 876.00 | NIST | |
| Inp | 884.00 | NIST | |
| Inp | 912.00 | NIST | |
| Inp | 897.00 | NIST | |
| Inp | 896.00 | NIST | |
| Inp | 895.50 | NIST | |
| Inp | Outlier 934.00 | NIST | |
| Inp | 896.00 | NIST | |
| Inp | 902.00 | NIST | |
| Inp | 896.00 | NIST | |
| I | [1378.00; 1392.00] |
|
|
| I | 1387.00 | NIST | |
| I | 1378.00 | NIST | |
| I | 1387.00 | NIST | |
| I | 1392.00 | NIST | |
| I | 1387.00 | NIST | |
| Tboil | [425.70; 427.00] | K |
|
| Tboil | 425.70 | K | NIST |
| Tboil | 427.00 | K | NIST |
| Tboil | 427.00 ± 3.00 | K | NIST |
| Tboil | 427.00 ± 0.20 | K | NIST |
| Tfus | 255.70 ± 0.40 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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 | [124.21; 208.49] | 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 | 3.97700e+01 | |||
| Coefficient B | 3.80220e-01 | |||
| Coefficient C | -2.77800e-04 | |||
| Coefficient D | 6.63000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 124.21 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 142.45 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 157.98 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 171.01 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 181.75 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 190.42 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 197.21 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 202.35 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 206.04 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 208.49 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0064103; 0.0003284] | Pa×s | [255.70; 454.47] |
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 | -1.18435e+01 | |||
| Coefficient B | 1.73714e+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. | 255.70 | |||
| Temperature range, max. | 454.47 | |||
| η | 0.0064103 | Pa×s | 255.70 | Calculated Property |
| η | 0.0037350 | Pa×s | 277.79 | Calculated Property |
| η | 0.0023565 | Pa×s | 299.87 | Calculated Property |
| η | 0.0015837 | Pa×s | 321.96 | Calculated Property |
| η | 0.0011201 | Pa×s | 344.04 | Calculated Property |
| η | 0.0008260 | Pa×s | 366.13 | Calculated Property |
| η | 0.0006306 | Pa×s | 388.22 | Calculated Property |
| η | 0.0004956 | Pa×s | 410.30 | Calculated Property |
| η | 0.0003992 | Pa×s | 432.39 | Calculated Property |
| η | 0.0003284 | Pa×s | 454.47 | Calculated Property |
Similar Compounds
Find more compounds similar to Acetic acid, trichloro-, methyl ester.
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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