- InChI
- InChI=1S/C6H7F3O4/c1-5(2,3(10)11)13-4(12)6(7,8)9/h1-2H3,(H,10,11)
- InChI Key
- KKKNBLWCXHRHFB-UHFFFAOYSA-N
- Formula
- C6H7F3O4
- SMILES
- CC(C)(OC(=O)C(F)(F)F)C(=O)O
- Molecular Weight1
- 200.11
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1419.06 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 20.22 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 65.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 11.11 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 0.955 | Crippen Calculated Property | |
| McVol | 115.590 | ml/mol | McGowan Calculated Property |
| Inp | [981.00; 981.00] |
|
|
| Inp | 981.00 | NIST | |
| Inp | 981.00 | NIST | |
| Tboil | 426.83 | K | Relay (1.0) Calculated Property |
| Tfus | 322.39 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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 | [184.40; 371.91] | 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 | -3.23000e+00 | |||
| Coefficient B | 8.56840e-01 | |||
| Coefficient C | -6.73400e-04 | |||
| Coefficient D | 1.91700e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 184.40 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 224.11 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 257.68 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 285.73 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 308.86 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 327.67 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 342.78 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 354.78 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 364.29 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 371.91 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to .alpha.-Hydroxyisobutyric acid, trifluoroacetate.
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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