- InChI
- InChI=1S/C5H5Cl3O2/c1-2-3-10-4(9)5(6,7)8/h2H,1,3H2
- InChI Key
- LJQCONXCOYBYIE-UHFFFAOYSA-N
- Formula
- C5H5Cl3O2
- SMILES
- C=CCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 203.45
- CAS
- 6304-34-3
- Other Names
-
- Allyl trichloroacetate
- Acetic acid, trichloro-, allyl ester
- Acetic acid, trichloro-, 2-propenyl ester
- Trichloroacetic acid allyl ester
- 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).
- ΔfH°liquid : Liquid phase 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°liquid | [-2356.00; -2349.00] | kJ/mol |
|
| ΔcH°liquid | -2356.00 ± 4.00 | kJ/mol | NIST |
| ΔcH°liquid | -2349.00 | kJ/mol | NIST |
| ΔfH°gas | -343.00 ± 9.60 | kJ/mol | NIST |
| ΔfH°liquid | -395.00 ± 8.40 | kJ/mol | NIST |
| ΔfusH° | 16.97 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 52.30 ± 4.20 | kJ/mol | NIST |
| IE | 10.50 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.086 | Crippen Calculated Property | |
| McVol | 121.170 | ml/mol | McGowan Calculated Property |
| Inp | [1027.00; 1044.00] |
|
|
| Inp | 1027.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Inp | 1044.00 | NIST | |
| Inp | 1027.00 | NIST | |
| Inp | 1044.00 | NIST | |
| I | [1467.00; 1467.00] |
|
|
| I | 1467.00 | NIST | |
| I | 1467.00 | NIST | |
| Tboil | 451.43 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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 | [156.83; 283.16] | 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 | 3.49610e+01 | |||
| Coefficient B | 5.50200e-01 | |||
| Coefficient C | -4.09500e-04 | |||
| Coefficient D | 1.07500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 156.83 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 183.12 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 205.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 224.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 240.20 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 253.10 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 263.51 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 271.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 278.20 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 283.16 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0050092; 0.0002978] | Pa×s | [278.86; 483.40] |
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 | -1.19676e+01 | |||
| Coefficient B | 1.86030e+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. | 278.86 | |||
| Temperature range, max. | 483.40 | |||
| η | 0.0050092 | Pa×s | 278.86 | Calculated Property |
| η | 0.0030300 | Pa×s | 301.59 | Calculated Property |
| η | 0.0019666 | Pa×s | 324.31 | Calculated Property |
| η | 0.0013508 | Pa×s | 347.04 | Calculated Property |
| η | 0.0009716 | Pa×s | 369.77 | Calculated Property |
| η | 0.0007261 | Pa×s | 392.49 | Calculated Property |
| η | 0.0005602 | Pa×s | 415.22 | Calculated Property |
| η | 0.0004440 | Pa×s | 437.94 | Calculated Property |
| η | 0.0003600 | Pa×s | 460.67 | Calculated Property |
| η | 0.0002978 | Pa×s | 483.40 | Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic acid 2-propenyl 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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