- InChI
- InChI=1S/C5H7Cl3O2/c1-2-3(6)10-5(9)4(7)8/h3-4H,2H2,1H3
- InChI Key
- QAKGXSXQZRMVOZ-UHFFFAOYSA-N
- Formula
- C5H7Cl3O2
- SMILES
- CCC(Cl)OC(=O)C(Cl)Cl
- Molecular Weight1
- 205.47
- Other Names
-
- 1-Propanol, 1-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 | -540.72 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 18.62 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 56.39 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.308 | Crippen Calculated Property | |
| McVol | 125.470 | ml/mol | McGowan Calculated Property |
| Inp | [1040.00; 1084.00] |
|
|
| Inp | 1071.00 | NIST | |
| Inp | 1071.00 | NIST | |
| Inp | 1040.00 | NIST | |
| Inp | 1084.00 | NIST | |
| Inp | 1081.00 | NIST | |
| I | [1647.00; 1673.00] |
|
|
| I | 1647.00 | NIST | |
| I | 1647.00 | NIST | |
| I | 1667.00 | NIST | |
| I | 1660.00 | NIST | |
| I | 1661.00 | NIST | |
| I | 1673.00 | NIST | |
| Tboil | 462.28 | K | Relay (1.0) Calculated Property |
| Tfus | 242.79 | 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 | [167.47; 311.28] | 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 | 5.90610e+01 | |||
| Coefficient B | 4.56220e-01 | |||
| Coefficient C | -2.21200e-04 | |||
| Coefficient D | 1.72000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 167.47 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 193.54 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 216.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 237.78 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.06 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 271.86 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 285.22 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 296.21 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 304.88 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 311.28 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0087790; 0.0002825] | Pa×s | [248.20; 481.45] |
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 | -1.18287e+01 | |||
| Coefficient B | 1.76056e+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. | 248.20 | |||
| Temperature range, max. | 481.45 | |||
| η | 0.0087790 | Pa×s | 248.20 | Calculated Property |
| η | 0.0044894 | Pa×s | 274.12 | Calculated Property |
| η | 0.0025778 | Pa×s | 300.03 | Calculated Property |
| η | 0.0016167 | Pa×s | 325.95 | Calculated Property |
| η | 0.0010860 | Pa×s | 351.87 | Calculated Property |
| η | 0.0007705 | Pa×s | 377.78 | Calculated Property |
| η | 0.0005713 | Pa×s | 403.70 | Calculated Property |
| η | 0.0004391 | Pa×s | 429.62 | Calculated Property |
| η | 0.0003478 | Pa×s | 455.53 | Calculated Property |
| η | 0.0002825 | Pa×s | 481.45 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-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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