- InChI
- InChI=1S/C8H12Cl4O2/c1-2-6(9)4-3-5-14-7(13)8(10,11)12/h6H,2-5H2,1H3
- InChI Key
- UVKRYBQOTSDKNR-UHFFFAOYSA-N
- Formula
- C8H12Cl4O2
- SMILES
- CCC(Cl)CCCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 281.99
- Other Names
-
- 1-Hexanol, 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -571.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.08 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.697 | Crippen Calculated Property | |
| McVol | 179.980 | ml/mol | McGowan Calculated Property |
| Inp | [1537.00; 1566.00] |
|
|
| Inp | 1537.00 | NIST | |
| Inp | 1549.00 | NIST | |
| Inp | 1558.00 | NIST | |
| Inp | 1566.00 | NIST | |
| Inp | 1537.00 | NIST | |
| I | [2119.00; 2159.00] |
|
|
| I | 2119.00 | NIST | |
| I | 2141.00 | NIST | |
| I | 2159.00 | NIST | |
| I | 2119.00 | NIST | |
| Tboil | 530.16 | 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 | [243.37; 475.25] | 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 | 4.64340e+01 | |||
| Coefficient B | 8.67920e-01 | |||
| Coefficient C | -5.73400e-04 | |||
| Coefficient D | 1.34300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 243.37 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 287.67 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 326.33 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 359.80 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 388.50 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 412.85 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 433.28 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 450.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 464.05 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 475.25 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0042358; 0.0002123] | Pa×s | [329.35; 556.21] |
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 | -1.28031e+01 | |||
| Coefficient B | 2.41708e+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. | 329.35 | |||
| Temperature range, max. | 556.21 | |||
| η | 0.0042358 | Pa×s | 329.35 | Calculated Property |
| η | 0.0025139 | Pa×s | 354.56 | Calculated Property |
| η | 0.0015989 | Pa×s | 379.76 | Calculated Property |
| η | 0.0010759 | Pa×s | 404.97 | Calculated Property |
| η | 0.0007584 | Pa×s | 430.18 | Calculated Property |
| η | 0.0005557 | Pa×s | 455.39 | Calculated Property |
| η | 0.0004206 | Pa×s | 480.59 | Calculated Property |
| η | 0.0003274 | Pa×s | 505.80 | Calculated Property |
| η | 0.0002609 | Pa×s | 531.01 | Calculated Property |
| η | 0.0002123 | Pa×s | 556.21 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-chlorohexyl 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
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