- InChI
- InChI=1S/C6H9Cl3O2/c1-4(2)5(10)11-3-6(7,8)9/h4H,3H2,1-2H3
- InChI Key
- QNYXMOBLXOMWCE-UHFFFAOYSA-N
- Formula
- C6H9Cl3O2
- SMILES
- CC(C)C(=O)OCC(Cl)(Cl)Cl
- Molecular Weight1
- 219.49
- Other Names
-
- 2,2,2-Trichloroethyl isobutanoate
- Propanoic acid, 2-methyl, 2,2,2-trichloroethyl ester
- 2,2,2-Trichloroethyl 2-methylpropanoate
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4148 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -515.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.32 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.80 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.55 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.556 | Crippen Calculated Property | |
| McVol | 139.560 | ml/mol | McGowan Calculated Property |
| Pc | 2850.52 | kPa | Joback Calculated Property |
| Inp | [1102.00; 1153.00] |
|
|
| Inp | 1102.00 | NIST | |
| Inp | 1153.00 | NIST | |
| Inp | 1153.00 | NIST | |
| Tboil | 460.69 | K | Relay (1.0) Calculated Property |
| Tc | 665.28 | K | Relay (1.0) Calculated Property |
| Tfus | 298.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.504 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [187.54; 363.80] | 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 | 3.53610e+01 | |||
| Coefficient B | 6.71140e-01 | |||
| Coefficient C | -4.44200e-04 | |||
| Coefficient D | 1.01500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 187.54 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 221.69 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 251.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 277.15 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 299.09 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 317.60 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 333.01 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 345.63 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 355.79 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 363.80 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0072183; 0.0002635] | Pa×s | [276.89; 499.36] |
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 | -1.23617e+01 | |||
| Coefficient B | 2.05744e+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. | 276.89 | |||
| Temperature range, max. | 499.36 | |||
| η | 0.0072183 | Pa×s | 276.89 | Calculated Property |
| η | 0.0039261 | Pa×s | 301.61 | Calculated Property |
| η | 0.0023418 | Pa×s | 326.33 | Calculated Property |
| η | 0.0015023 | Pa×s | 351.05 | Calculated Property |
| η | 0.0010217 | Pa×s | 375.76 | Calculated Property |
| η | 0.0007287 | Pa×s | 400.48 | Calculated Property |
| η | 0.0005406 | Pa×s | 425.20 | Calculated Property |
| η | 0.0004144 | Pa×s | 449.92 | Calculated Property |
| η | 0.0003266 | Pa×s | 474.64 | Calculated Property |
| η | 0.0002635 | Pa×s | 499.36 | Calculated Property |
Similar Compounds
Find more compounds similar to Isobutyric acid, 2,2,2-trichloroethyl ester.
Sources
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