- InChI
- InChI=1S/C7H11Cl3O2/c1-5(2)3-6(11)12-4-7(8,9)10/h5H,3-4H2,1-2H3
- InChI Key
- BNIQDVUOLNNQRY-UHFFFAOYSA-N
- Formula
- C7H11Cl3O2
- SMILES
- CC(C)CC(=O)OCC(Cl)(Cl)Cl
- Molecular Weight1
- 233.52
- Other Names
-
- Butanoic acid, 3-methyl, 2,2,2-trichloroethyl ester
- 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.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -547.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.91 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 58.07 | kJ/mol | Relay (1.0) Calculated Property |
| logPoct/wat | 2.946 | Crippen Calculated Property | |
| McVol | 153.650 | ml/mol | McGowan Calculated Property |
| Inp | [1195.00; 1223.00] |
|
|
| Inp | 1195.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Inp | 1223.00 | NIST | |
| Tboil | 460.83 | K | Relay (1.0) Calculated Property |
| Tc | 682.13 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate Normal melting (fusion) point, 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 | [208.76; 415.39] | 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 | 3.44520e+01 | |||
| Coefficient B | 7.66140e-01 | |||
| Coefficient C | -4.98600e-04 | |||
| Coefficient D | 1.13400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 208.76 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 248.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 282.53 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 312.38 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 338.00 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 359.77 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 378.03 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 393.15 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 405.48 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 415.39 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| η | [0.0065255; 0.0002471] | Pa×s | [288.16; 513.16] |
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 | -1.24987e+01 | |||
| Coefficient B | 2.15160e+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. | 288.16 | |||
| Temperature range, max. | 513.16 | |||
| η | 0.0065255 | Pa×s | 288.16 | Calculated Property |
| η | 0.0035954 | Pa×s | 313.16 | Calculated Property |
| η | 0.0021635 | Pa×s | 338.16 | Calculated Property |
| η | 0.0013961 | Pa×s | 363.16 | Calculated Property |
| η | 0.0009532 | Pa×s | 388.16 | Calculated Property |
| η | 0.0006816 | Pa×s | 413.16 | Calculated Property |
| η | 0.0005064 | Pa×s | 438.16 | Calculated Property |
| η | 0.0003885 | Pa×s | 463.16 | Calculated Property |
| η | 0.0003062 | Pa×s | 488.16 | Calculated Property |
| η | 0.0002471 | Pa×s | 513.16 | Calculated Property |
Similar Compounds
Find more compounds similar to Isovaleric 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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