- InChI
- InChI=1S/C8H11Cl3O2/c1-2-3-4-5-6-13-7(12)8(9,10)11/h3-4H,2,5-6H2,1H3/b4-3+
- InChI Key
- HIHSJHFAKCBBNH-ARJAWSKDSA-N
- Formula
- C8H11Cl3O2
- SMILES
- CC/C=C\CCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 245.53
- 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 | -449.24 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 63.10 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 3.256 | Crippen Calculated Property | |
| McVol | 163.440 | ml/mol | McGowan Calculated Property |
| Inp | [1342.00; 1342.00] |
|
|
| Inp | 1342.00 | NIST | |
| Inp | 1342.00 | NIST | |
| I | [1737.00; 1737.00] |
|
|
| I | 1737.00 | NIST | |
| I | 1737.00 | NIST | |
| Tboil | 493.53 | 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 | [216.28; 435.86] | 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 | 2.10430e+01 | |||
| Coefficient B | 8.75220e-01 | |||
| Coefficient C | -6.33600e-04 | |||
| Coefficient D | 1.73200e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 216.28 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 259.04 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 295.94 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 327.51 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 354.31 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 376.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 395.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 411.54 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 424.72 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 435.86 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0039304; 0.0002024] | Pa×s | [309.35; 533.47] |
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 | -1.25996e+01 | |||
| Coefficient B | 2.18418e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 309.35 | |||
| Temperature range, max. | 533.47 | |||
| η | 0.0039304 | Pa×s | 309.35 | Calculated Property |
| η | 0.0023227 | Pa×s | 334.25 | Calculated Property |
| η | 0.0014765 | Pa×s | 359.15 | Calculated Property |
| η | 0.0009953 | Pa×s | 384.06 | Calculated Property |
| η | 0.0007040 | Pa×s | 408.96 | Calculated Property |
| η | 0.0005181 | Pa×s | 433.86 | Calculated Property |
| η | 0.0003942 | Pa×s | 458.76 | Calculated Property |
| η | 0.0003085 | Pa×s | 483.66 | Calculated Property |
| η | 0.0002473 | Pa×s | 508.57 | Calculated Property |
| η | 0.0002024 | Pa×s | 533.47 | Calculated Property |
Similar Compounds
Find more compounds similar to (Z)-3-Hexen-1-ol, 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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