- InChI
- InChI=1S/C6H8Cl4O2/c7-3-1-2-5(11)12-4-6(8,9)10/h1-4H2
- InChI Key
- GIEQAPHJNYGVAX-UHFFFAOYSA-N
- Formula
- C6H8Cl4O2
- SMILES
- O=C(CCCCl)OCC(Cl)(Cl)Cl
- Molecular Weight1
- 253.94
- 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).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-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 | -529.02 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 25.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.79 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.84 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.919 | Crippen Calculated Property | |
| McVol | 151.800 | ml/mol | McGowan Calculated Property |
| Inp | [1450.00; 1466.00] |
|
|
| Inp | 1450.00 | NIST | |
| Inp | 1466.00 | NIST | |
| Inp | 1450.00 | NIST | |
| Tboil | 518.48 | 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, 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 | [201.26; 371.53] | 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 | 4.99340e+01 | |||
| Coefficient B | 6.72000e-01 | |||
| Coefficient C | -4.61400e-04 | |||
| Coefficient D | 1.11000e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 201.26 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 234.84 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 263.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 288.90 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 310.08 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 327.82 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.49 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 354.43 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 364.00 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 371.53 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0038192; 0.0002716] | Pa×s | [321.81; 526.08] |
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 | -1.23759e+01 | |||
| Coefficient B | 2.19094e+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. | 321.81 | |||
| Temperature range, max. | 526.08 | |||
| η | 0.0038192 | Pa×s | 321.81 | Calculated Property |
| η | 0.0024388 | Pa×s | 344.51 | Calculated Property |
| η | 0.0016461 | Pa×s | 367.20 | Calculated Property |
| η | 0.0011631 | Pa×s | 389.90 | Calculated Property |
| η | 0.0008539 | Pa×s | 412.59 | Calculated Property |
| η | 0.0006474 | Pa×s | 435.29 | Calculated Property |
| η | 0.0005044 | Pa×s | 457.99 | Calculated Property |
| η | 0.0004025 | Pa×s | 480.68 | Calculated Property |
| η | 0.0003277 | Pa×s | 503.38 | Calculated Property |
| η | 0.0002716 | Pa×s | 526.08 | Calculated Property |
Similar Compounds
Find more compounds similar to 4-Chlorobutyric acid, 2,2,2-trichloroethyl 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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