- InChI
- InChI=1S/C8H13Cl3O2/c1-2-3-4-5-6(9)13-8(12)7(10)11/h6-7H,2-5H2,1H3
- InChI Key
- YEOSDAACPSDXAD-UHFFFAOYSA-N
- Formula
- C8H13Cl3O2
- SMILES
- CCCCCC(Cl)OC(=O)C(Cl)Cl
- Molecular Weight1
- 247.55
- Other Names
-
- 1-Hexanol, 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -599.66 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 66.39 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.478 | Crippen Calculated Property | |
| McVol | 167.740 | ml/mol | McGowan Calculated Property |
| Inp | [1360.00; 1372.00] |
|
|
| Inp | 1360.00 | NIST | |
| Inp | 1362.00 | NIST | |
| Inp | 1364.00 | NIST | |
| Inp | 1367.00 | NIST | |
| Inp | 1372.00 | NIST | |
| I | [1900.00; 1901.00] |
|
|
| I | 1900.00 | NIST | |
| I | 1901.00 | NIST | |
| I | 1900.00 | NIST | |
| Tboil | 503.60 | 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 | [231.11; 466.05] | 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 | 5.63340e+01 | |||
| Coefficient B | 7.41220e-01 | |||
| Coefficient C | -3.84400e-04 | |||
| Coefficient D | 5.29000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 231.11 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 272.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 310.19 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 343.46 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 372.79 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 398.34 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 420.27 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 438.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 453.96 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 466.05 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0067729; 0.0002392] | Pa×s | [282.01; 523.70] |
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 | -1.22394e+01 | |||
| Coefficient B | 2.04304e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 282.01 | |||
| Temperature range, max. | 523.70 | |||
| η | 0.0067729 | Pa×s | 282.01 | Calculated Property |
| η | 0.0036076 | Pa×s | 308.86 | Calculated Property |
| η | 0.0021253 | Pa×s | 335.72 | Calculated Property |
| η | 0.0013542 | Pa×s | 362.57 | Calculated Property |
| η | 0.0009181 | Pa×s | 389.43 | Calculated Property |
| η | 0.0006545 | Pa×s | 416.28 | Calculated Property |
| η | 0.0004861 | Pa×s | 443.14 | Calculated Property |
| η | 0.0003736 | Pa×s | 469.99 | Calculated Property |
| η | 0.0002953 | Pa×s | 496.85 | Calculated Property |
| η | 0.0002392 | Pa×s | 523.70 | Calculated Property |
Similar Compounds
Find more compounds similar to 1-chlorohexyl 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
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