- InChI
- InChI=1S/C5H6Cl4O2/c1-3(6)2-11-4(10)5(7,8)9/h3H,2H2,1H3
- InChI Key
- GXXHSZQJOWRTGY-UHFFFAOYSA-N
- Formula
- C5H6Cl4O2
- SMILES
- CC(Cl)COC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 239.91
- Other Names
-
- 1-Propanol, 2-chloro, trichloroacetate
- 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 | -494.33 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.31 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.527 | Crippen Calculated Property | |
| McVol | 137.710 | ml/mol | McGowan Calculated Property |
| Inp | [1172.00; 1217.00] |
|
|
| Inp | 1176.00 | NIST | |
| Inp | 1176.00 | NIST | |
| Inp | 1172.00 | NIST | |
| Inp | 1210.00 | NIST | |
| Inp | 1217.00 | NIST | |
| Inp | 1180.00 | NIST | |
| I | [1765.00; 1809.00] |
|
|
| I | 1765.00 | NIST | |
| I | 1765.00 | NIST | |
| I | 1778.00 | NIST | |
| I | 1784.00 | NIST | |
| I | 1794.00 | NIST | |
| I | 1809.00 | NIST | |
| Tboil | 488.51 | K | Relay (1.0) Calculated Property |
| Tfus | 286.91 | 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 | [179.73; 320.48] | 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 | 4.91610e+01 | |||
| Coefficient B | 5.82920e-01 | |||
| Coefficient C | -4.10200e-04 | |||
| Coefficient D | 9.86000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.73 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 208.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 233.10 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 254.12 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 271.77 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 286.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 298.23 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 307.66 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 314.97 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 320.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058284; 0.0002673] | Pa×s | [295.54; 515.54] |
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 | -1.23677e+01 | |||
| Coefficient B | 2.13460e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 295.54 | |||
| Temperature range, max. | 515.54 | |||
| η | 0.0058284 | Pa×s | 295.54 | Calculated Property |
| η | 0.0033568 | Pa×s | 319.98 | Calculated Property |
| η | 0.0020908 | Pa×s | 344.43 | Calculated Property |
| η | 0.0013866 | Pa×s | 368.87 | Calculated Property |
| η | 0.0009677 | Pa×s | 393.32 | Calculated Property |
| η | 0.0007044 | Pa×s | 417.76 | Calculated Property |
| η | 0.0005311 | Pa×s | 442.21 | Calculated Property |
| η | 0.0004124 | Pa×s | 466.65 | Calculated Property |
| η | 0.0003285 | Pa×s | 491.09 | Calculated Property |
| η | 0.0002673 | Pa×s | 515.54 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-chloropropyl trichloroacetate.
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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