- InChI
- InChI=1S/C6H9Cl3O2/c7-3-1-2-4-11-6(10)5(8)9/h5H,1-4H2
- InChI Key
- QBXNHPCFNUVPAE-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- O=C(OCCCCCl)C(Cl)Cl
- Molecular Weight1
- 219.49
- Other Names
-
- 1-Butanol, 4-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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -522.96 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 24.73 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 62.15 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.352 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Inp | [1302.00; 1332.00] |
|
|
| Inp | 1302.00 | NIST | |
| Inp | 1308.00 | NIST | |
| Inp | 1325.00 | NIST | |
| Inp | 1332.00 | NIST | |
| I | [2044.00; 2106.00] |
|
|
| I | 2044.00 | NIST | |
| I | 2076.00 | NIST | |
| I | 2083.00 | NIST | |
| I | 2097.00 | NIST | |
| I | 2106.00 | NIST | |
| Tboil | 498.64 | 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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [270.12; 319.04] | J/mol×K | [506.95; 703.95] |
|
| Cp,gas | 270.12 | J/mol×K | 506.95 | Joback Calculated Property |
| Cp,gas | 279.47 | J/mol×K | 539.78 | Joback Calculated Property |
| Cp,gas | 288.32 | J/mol×K | 572.62 | Joback Calculated Property |
| Cp,gas | 296.70 | J/mol×K | 605.45 | Joback Calculated Property |
| Cp,gas | 304.61 | J/mol×K | 638.29 | Joback Calculated Property |
| Cp,gas | 312.05 | J/mol×K | 671.12 | Joback Calculated Property |
| Cp,gas | 319.04 | J/mol×K | 703.95 | Joback Calculated Property |
| η | [0.0002629; 0.0054726] | Pa×s | [274.47; 506.95] |
|
| η | 0.0054726 | Pa×s | 274.47 | Joback Calculated Property |
| η | 0.0024130 | Pa×s | 313.22 | Joback Calculated Property |
| η | 0.0012741 | Pa×s | 351.96 | Joback Calculated Property |
| η | 0.0007636 | Pa×s | 390.71 | Joback Calculated Property |
| η | 0.0005020 | Pa×s | 429.46 | Joback Calculated Property |
| η | 0.0003537 | Pa×s | 468.20 | Joback Calculated Property |
| η | 0.0002629 | Pa×s | 506.95 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-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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