- InChI
- InChI=1S/C6H8Cl4O2/c7-3-1-2-4-12-5(11)6(8,9)10/h1-4H2
- InChI Key
- JMIOMLKQYQMROM-UHFFFAOYSA-N
- Formula
- C6H8Cl4O2
- SMILES
- O=C(OCCCCCl)C(Cl)(Cl)Cl
- Molecular Weight1
- 253.94
- Other Names
-
- 1-Butanol, 4-chloro, trichloroacetate
- 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 | -503.78 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 64.25 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.919 | Crippen Calculated Property | |
| McVol | 151.800 | ml/mol | McGowan Calculated Property |
| Inp | [1364.00; 1413.00] |
|
|
| Inp | 1364.00 | NIST | |
| Inp | 1365.00 | NIST | |
| Inp | 1403.00 | NIST | |
| Inp | 1413.00 | NIST | |
| Inp | 1364.00 | NIST | |
| I | [2023.00; 2093.00] |
|
|
| I | 2023.00 | NIST | |
| I | 2050.00 | NIST | |
| I | 2061.00 | NIST | |
| I | 2079.00 | NIST | |
| I | 2093.00 | NIST | |
| I | 2023.00 | NIST | |
| Tboil | 507.23 | 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 | [296.18; 341.48] | J/mol×K | [541.59; 751.54] |
|
| Cp,gas | 296.18 | J/mol×K | 541.59 | Joback Calculated Property |
| Cp,gas | 305.28 | J/mol×K | 576.58 | Joback Calculated Property |
| Cp,gas | 313.73 | J/mol×K | 611.57 | Joback Calculated Property |
| Cp,gas | 321.54 | J/mol×K | 646.56 | Joback Calculated Property |
| Cp,gas | 328.75 | J/mol×K | 681.55 | Joback Calculated Property |
| Cp,gas | 335.39 | J/mol×K | 716.54 | Joback Calculated Property |
| Cp,gas | 341.48 | J/mol×K | 751.54 | Joback Calculated Property |
| η | [0.0002410; 0.0038192] | Pa×s | [321.81; 541.59] |
|
| η | 0.0038192 | Pa×s | 321.81 | Joback Calculated Property |
| η | 0.0019046 | Pa×s | 358.44 | Joback Calculated Property |
| η | 0.0010806 | Pa×s | 395.07 | Joback Calculated Property |
| η | 0.0006750 | Pa×s | 431.70 | Joback Calculated Property |
| η | 0.0004539 | Pa×s | 468.33 | Joback Calculated Property |
| η | 0.0003233 | Pa×s | 504.96 | Joback Calculated Property |
| η | 0.0002410 | Pa×s | 541.59 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4-chlorobutyl trichloroacetate.
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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