- InChI
- InChI=1S/C5H7Cl3O2/c6-2-1-3-10-5(9)4(7)8/h4H,1-3H2
- InChI Key
- UFOHDQGORXKWPB-UHFFFAOYSA-N
- Formula
- C5H7Cl3O2
- SMILES
- O=C(OCCCCl)C(Cl)Cl
- Molecular Weight1
- 205.47
- Other Names
-
- 1-Propanol, 3-chloro, dichloroacetate
- 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 | -497.28 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 22.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 57.84 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 1.962 | Crippen Calculated Property | |
| McVol | 125.470 | ml/mol | McGowan Calculated Property |
| Inp | [1163.00; 1212.00] |
|
|
| Inp | 1190.00 | NIST | |
| Inp | 1163.00 | NIST | |
| Inp | 1209.00 | NIST | |
| Inp | 1212.00 | NIST | |
| Inp | 1197.00 | NIST | |
| Inp | 1190.00 | NIST | |
| I | [1923.00; 1978.00] |
|
|
| I | 1923.00 | NIST | |
| I | 1954.00 | NIST | |
| I | 1959.00 | NIST | |
| I | 1971.00 | NIST | |
| I | 1978.00 | NIST | |
| I | 1923.00 | NIST | |
| Tboil | 483.81 | K | Relay (1.0) Calculated Property |
| Tfus | 239.66 | 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 | [167.79; 310.74] | 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 | 6.07430e+01 | |||
| Coefficient B | 4.50300e-01 | |||
| Coefficient C | -2.18000e-04 | |||
| Coefficient D | 1.77000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.79 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.55 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 216.71 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 237.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 255.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 271.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 284.47 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 295.48 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.21 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 310.74 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0058032; 0.0003051] | Pa×s | [263.20; 478.57] |
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 | -1.16947e+01 | |||
| Coefficient B | 1.72274e+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. | 263.20 | |||
| Temperature range, max. | 478.57 | |||
| η | 0.0058032 | Pa×s | 263.20 | Calculated Property |
| η | 0.0033632 | Pa×s | 287.13 | Calculated Property |
| η | 0.0021198 | Pa×s | 311.06 | Calculated Property |
| η | 0.0014272 | Pa×s | 334.99 | Calculated Property |
| η | 0.0010129 | Pa×s | 358.92 | Calculated Property |
| η | 0.0007504 | Pa×s | 382.85 | Calculated Property |
| η | 0.0005758 | Pa×s | 406.78 | Calculated Property |
| η | 0.0004551 | Pa×s | 430.71 | Calculated Property |
| η | 0.0003687 | Pa×s | 454.64 | Calculated Property |
| η | 0.0003051 | Pa×s | 478.57 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-chloropropyl dichloroacetate.
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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