- 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.
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [229.91; 273.80] | J/mol×K | [483.63; 687.79] |
|
| Cp,gas | 229.91 | J/mol×K | 483.63 | Joback Calculated Property |
| Cp,gas | 238.34 | J/mol×K | 517.66 | Joback Calculated Property |
| Cp,gas | 246.31 | J/mol×K | 551.68 | Joback Calculated Property |
| Cp,gas | 253.85 | J/mol×K | 585.71 | Joback Calculated Property |
| Cp,gas | 260.93 | J/mol×K | 619.73 | Joback Calculated Property |
| Cp,gas | 267.58 | J/mol×K | 653.76 | Joback Calculated Property |
| Cp,gas | 273.80 | J/mol×K | 687.79 | Joback Calculated Property |
| η | [0.0002779; 0.0087790] | Pa×s | [248.20; 483.63] |
|
| η | 0.0087790 | Pa×s | 248.20 | Joback Calculated Property |
| η | 0.0033336 | Pa×s | 287.44 | Joback Calculated Property |
| η | 0.0015974 | Pa×s | 326.68 | Joback Calculated Property |
| η | 0.0008962 | Pa×s | 365.91 | Joback Calculated Property |
| η | 0.0005624 | Pa×s | 405.15 | Joback Calculated Property |
| η | 0.0003832 | Pa×s | 444.39 | Joback Calculated Property |
| η | 0.0002779 | Pa×s | 483.63 | Joback 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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