- InChI
- InChI=1S/C5H6Cl4O2/c6-2-1-3-11-4(10)5(7,8)9/h1-3H2
- InChI Key
- SUOYAKIYUAIFGY-UHFFFAOYSA-N
- Formula
- C5H6Cl4O2
- SMILES
- O=C(OCCCCl)C(Cl)(Cl)Cl
- Molecular Weight1
- 239.91
- Other Names
-
- 1-Propanol, 3-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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -478.26 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 60.18 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.529 | Crippen Calculated Property | |
| McVol | 137.710 | ml/mol | McGowan Calculated Property |
| Inp | [1249.00; 1294.00] |
|
|
| Inp | 1251.00 | NIST | |
| Inp | 1251.00 | NIST | |
| Inp | 1249.00 | NIST | |
| Inp | 1288.00 | NIST | |
| Inp | 1294.00 | NIST | |
| Inp | 1252.00 | NIST | |
| I | [1895.00; 1961.00] |
|
|
| I | 1895.00 | NIST | |
| I | 1895.00 | NIST | |
| I | 1921.00 | NIST | |
| I | 1931.00 | NIST | |
| I | 1944.00 | NIST | |
| I | 1961.00 | NIST | |
| Tboil | 493.12 | 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, 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 | [180.05; 319.94] | 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 | 5.08430e+01 | |||
| Coefficient B | 5.77000e-01 | |||
| Coefficient C | -4.07000e-04 | |||
| Coefficient D | 9.91000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 180.05 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 208.42 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 232.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 253.67 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 271.16 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 285.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 297.48 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 306.92 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 314.30 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 319.94 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0041623; 0.0002911] | Pa×s | [310.54; 512.44] |
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 | -1.22337e+01 | |||
| Coefficient B | 2.09678e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 310.54 | |||
| Temperature range, max. | 512.44 | |||
| η | 0.0041623 | Pa×s | 310.54 | Calculated Property |
| η | 0.0026410 | Pa×s | 332.97 | Calculated Property |
| η | 0.0017748 | Pa×s | 355.41 | Calculated Property |
| η | 0.0012503 | Pa×s | 377.84 | Calculated Property |
| η | 0.0009161 | Pa×s | 400.27 | Calculated Property |
| η | 0.0006938 | Pa×s | 422.71 | Calculated Property |
| η | 0.0005403 | Pa×s | 445.14 | Calculated Property |
| η | 0.0004310 | Pa×s | 467.57 | Calculated Property |
| η | 0.0003510 | Pa×s | 490.01 | Calculated Property |
| η | 0.0002911 | Pa×s | 512.44 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-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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