- InChI
- InChI=1S/C8H12Cl4O2/c9-5-3-1-2-4-6-14-7(13)8(10,11)12/h1-6H2
- InChI Key
- SCWOHXIWHLOZJV-UHFFFAOYSA-N
- Formula
- C8H12Cl4O2
- SMILES
- O=C(OCCCCCCCl)C(Cl)(Cl)Cl
- Molecular Weight1
- 281.99
- Other Names
-
- 6-chlorohexyl trichloroacetate
- 1-Hexanol, 6-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.
- Ip : 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 | -548.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 30.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.89 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.699 | Crippen Calculated Property | |
| McVol | 179.980 | ml/mol | McGowan Calculated Property |
| Inp | [1576.00; 1645.00] |
|
|
| Inp | 1576.00 | NIST | |
| Inp | 1614.00 | NIST | |
| Inp | 1625.00 | NIST | |
| Inp | 1638.00 | NIST | |
| Inp | 1645.00 | NIST | |
| Ip | [2258.00; 2300.00] |
|
|
| Ip | 2258.00 | NIST | |
| Ip | 2281.00 | NIST | |
| Ip | 2300.00 | NIST | |
| Ip | 2258.00 | NIST | |
| Tboil | 531.58 | 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.
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [243.69; 474.72] | 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 | 4.81160e+01 | |||
| Coefficient B | 8.62000e-01 | |||
| Coefficient C | -5.70200e-04 | |||
| Coefficient D | 1.34800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 243.69 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 287.68 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 326.09 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 359.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 387.90 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 412.15 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 432.53 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 449.46 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 463.39 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 474.72 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0031521; 0.0002314] | Pa×s | [344.35; 553.61] |
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 | -1.26691e+01 | |||
| Coefficient B | 2.37926e+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. | 344.35 | |||
| Temperature range, max. | 553.61 | |||
| η | 0.0031521 | Pa×s | 344.35 | Calculated Property |
| η | 0.0020361 | Pa×s | 367.60 | Calculated Property |
| η | 0.0013854 | Pa×s | 390.85 | Calculated Property |
| η | 0.0009843 | Pa×s | 414.10 | Calculated Property |
| η | 0.0007252 | Pa×s | 437.36 | Calculated Property |
| η | 0.0005511 | Pa×s | 460.61 | Calculated Property |
| η | 0.0004299 | Pa×s | 483.86 | Calculated Property |
| η | 0.0003432 | Pa×s | 507.11 | Calculated Property |
| η | 0.0002794 | Pa×s | 530.36 | Calculated Property |
| η | 0.0002314 | Pa×s | 553.61 | Calculated Property |
Similar Compounds
Find more compounds similar to Trichloroacetic acid, 6-chlorohexyl ester.
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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