- InChI
- InChI=1S/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)
- InChI Key
- LGCODSNZJOVMHV-UHFFFAOYSA-N
- Formula
- C8H3F5O2
- SMILES
- O=C(O)Cc1c(F)c(F)c(F)c(F)c1F
- Molecular Weight1
- 226.10
- Other Names
-
- 2,3,4,5,6-Pentafluorophenylacetic acid
- Benzeneacetic acid, 2,3,4,5,6-pentafluoro-
- 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).
- 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 | -1132.76 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.12 | kJ/mol | Joback Calculated Property |
| IE | 9.45 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 2.009 | Crippen Calculated Property | |
| McVol | 116.110 | ml/mol | McGowan Calculated Property |
| Tboil | 494.52 | K | Relay (1.0) Calculated Property |
| Tfus | 382.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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 | [185.30; 344.46] | 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 | 6.82610e+01 | |||
| Coefficient B | 4.97200e-01 | |||
| Coefficient C | -2.62000e-04 | |||
| Coefficient D | 4.10000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 185.30 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 213.18 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 238.21 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 260.52 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 280.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.48 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.40 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 325.12 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 335.76 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 344.46 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Pentafluorophenylacetic acid.
Sources
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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