- InChI
- InChI=1S/C6H8Cl4O2/c1-4(7)2-3-12-5(11)6(8,9)10/h4H,2-3H2,1H3
- InChI Key
- NAGGOAXMLNBTCJ-UHFFFAOYSA-N
- Formula
- C6H8Cl4O2
- SMILES
- CC(Cl)CCOC(=O)C(Cl)(Cl)Cl
- Molecular Weight1
- 253.94
- Other Names
-
- 1-Butanol, 3-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 | -515.82 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 21.52 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 61.75 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.917 | Crippen Calculated Property | |
| McVol | 151.800 | ml/mol | McGowan Calculated Property |
| Inp | [1289.00; 1337.00] |
|
|
| Inp | 1291.00 | NIST | |
| Inp | 1289.00 | NIST | |
| Inp | 1326.00 | NIST | |
| Inp | 1337.00 | NIST | |
| Inp | 1291.00 | NIST | |
| I | [1875.00; 1941.00] |
|
|
| I | 1875.00 | NIST | |
| I | 1900.00 | NIST | |
| I | 1911.00 | NIST | |
| I | 1923.00 | NIST | |
| I | 1941.00 | NIST | |
| I | 1875.00 | NIST | |
| Tboil | 501.81 | 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 | [200.95; 372.07] | 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 | 4.82520e+01 | |||
| Coefficient B | 6.77920e-01 | |||
| Coefficient C | -4.64600e-04 | |||
| Coefficient D | 1.10500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 200.95 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 264.18 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 289.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 310.68 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 328.53 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 343.24 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 355.17 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 364.67 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 372.07 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0052706; 0.0002493] | Pa×s | [306.81; 529.01] |
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 | -1.25099e+01 | |||
| Coefficient B | 2.22876e+03 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 306.81 | |||
| Temperature range, max. | 529.01 | |||
| η | 0.0052706 | Pa×s | 306.81 | Calculated Property |
| η | 0.0030683 | Pa×s | 331.50 | Calculated Property |
| η | 0.0019254 | Pa×s | 356.19 | Calculated Property |
| η | 0.0012834 | Pa×s | 380.88 | Calculated Property |
| η | 0.0008988 | Pa×s | 405.57 | Calculated Property |
| η | 0.0006557 | Pa×s | 430.25 | Calculated Property |
| η | 0.0004950 | Pa×s | 454.94 | Calculated Property |
| η | 0.0003847 | Pa×s | 479.63 | Calculated Property |
| η | 0.0003064 | Pa×s | 504.32 | Calculated Property |
| η | 0.0002493 | Pa×s | 529.01 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-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
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