- InChI
- InChI=1S/C7H4ClF3O/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3,12H
- InChI Key
- SUIZARUATMVYRT-UHFFFAOYSA-N
- Formula
- C7H4ClF3O
- SMILES
- Oc1cc(C(F)(F)F)ccc1Cl
- Molecular Weight1
- 196.55
- CAS
- 40889-91-6
- 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).
- 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 | -785.85 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 19.34 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 55.24 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.28 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 3.064 | Crippen Calculated Property | |
| McVol | 109.150 | ml/mol | McGowan Calculated Property |
| Tboil | 440.50 | K | Relay (1.0) Calculated Property |
| Tfus | 344.36 | 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 | [152.70; 312.27] | 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 | -2.53100e+01 | |||
| Coefficient B | 8.53000e-01 | |||
| Coefficient C | -8.18920e-04 | |||
| Coefficient D | 3.03500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 152.70 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 187.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 215.63 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 238.33 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.46 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.99 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 282.88 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 293.08 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 302.56 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 312.27 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to m-Cresol, 6-chloro-«alpha»,«alpha»,«alpha»-trifluoro-.
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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