- InChI
- InChI=1S/C16H11F5O2/c1-6-4-7(2)15(8(3)5-6)23-16(22)9-10(17)12(19)14(21)13(20)11(9)18/h4-5H,1-3H3
- InChI Key
- GGJGIIHZEAAWPT-UHFFFAOYSA-N
- Formula
- C16H11F5O2
- SMILES
-
Cc1cc(C)c(OC(=O)c2c(F)c(F)c(F)
c(F)c2F)c(C)c1 - Molecular Weight1
- 330.25
- 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -1021.22 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.93 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 84.17 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.57 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 4.527 | Crippen Calculated Property | |
| McVol | 205.070 | ml/mol | McGowan Calculated Property |
| Inp | [1728.00; 1735.60] |
|
|
| Inp | 1728.00 | NIST | |
| Inp | 1731.30 | NIST | |
| Inp | 1735.60 | NIST | |
| Inp | 1728.00 | NIST | |
| Tboil | 572.17 | 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 | [308.13; 626.87] | 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 | 9.07900e+01 | |||
| Coefficient B | 8.94260e-01 | |||
| Coefficient C | -3.60080e-04 | |||
| Coefficient D | 1.90000e-09 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 308.13 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 362.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 411.55 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 456.27 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 496.32 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 531.71 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 562.46 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 588.56 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 610.03 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 626.87 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4,6-Trimethylphenol, pentafluorobenzoyl 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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