- InChI
- InChI=1S/C6H9Cl3O2/c1-2-3-4(7)11-6(10)5(8)9/h4-5H,2-3H2,1H3
- InChI Key
- UGNFWJQEXFOHBR-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- CCCC(Cl)OC(=O)C(Cl)Cl
- Molecular Weight1
- 219.49
- Other Names
-
- 1-Butanol, 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 | -554.81 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.21 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 59.98 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.698 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Inp | [1156.00; 1173.00] |
|
|
| Inp | 1156.00 | NIST | |
| Inp | 1159.00 | NIST | |
| Inp | 1172.00 | NIST | |
| Inp | 1173.00 | NIST | |
| I | [1709.00; 1734.00] |
|
|
| I | 1709.00 | NIST | |
| I | 1729.00 | NIST | |
| I | 1723.00 | NIST | |
| I | 1734.00 | NIST | |
| I | 1733.00 | NIST | |
| Tboil | 473.52 | K | Relay (1.0) Calculated Property |
| Tfus | 232.09 | 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 | [270.43; 320.57] | J/mol×K | [506.51; 707.86] |
|
| Cp,gas | 270.43 | J/mol×K | 506.51 | Joback Calculated Property |
| Cp,gas | 280.05 | J/mol×K | 540.07 | Joback Calculated Property |
| Cp,gas | 289.15 | J/mol×K | 573.63 | Joback Calculated Property |
| Cp,gas | 297.75 | J/mol×K | 607.18 | Joback Calculated Property |
| Cp,gas | 305.85 | J/mol×K | 640.74 | Joback Calculated Property |
| Cp,gas | 313.45 | J/mol×K | 674.30 | Joback Calculated Property |
| Cp,gas | 320.57 | J/mol×K | 707.86 | Joback Calculated Property |
| η | [0.0002485; 0.0081189] | Pa×s | [259.47; 506.51] |
|
| η | 0.0081189 | Pa×s | 259.47 | Joback Calculated Property |
| η | 0.0030503 | Pa×s | 300.64 | Joback Calculated Property |
| η | 0.0014509 | Pa×s | 341.82 | Joback Calculated Property |
| η | 0.0008096 | Pa×s | 382.99 | Joback Calculated Property |
| η | 0.0005060 | Pa×s | 424.16 | Joback Calculated Property |
| η | 0.0003436 | Pa×s | 465.34 | Joback Calculated Property |
| η | 0.0002485 | Pa×s | 506.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-chlorobutyl 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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