- InChI
- InChI=1S/C7H3F3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
- InChI Key
- MGUPHQGQNHDGNK-UHFFFAOYSA-N
- Formula
- C7H3F3O2
- SMILES
- O=C(O)c1c(F)ccc(F)c1F
- Molecular Weight1
- 176.09
- CAS
- 2358-29-4
- ω : Acentric Factor.
- 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).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6734 | Relay (1.0) Calculated Property | |
| ΔfH°gas | -820.08 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 26.14 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.87 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.65 | eV | Relay (1.0) Calculated Property |
| logPoct/wat | 1.802 | Crippen Calculated Property | |
| McVol | 98.480 | ml/mol | McGowan Calculated Property |
| Pc | 3673.09 | kPa | Joback Calculated Property |
| Tboil | 494.46 | K | Relay (1.0) Calculated Property |
| Tc | 719.32 | K | Relay (1.0) Calculated Property |
| Tfus | 403.90 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.369 | m3/kmol | Relay (1.0) Calculated Property |
Cheméo can also estimate Standard Gibbs free energy of formation, 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 | [142.59; 284.81] | 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 | 2.83900e+01 | |||
| Coefficient B | 4.97600e-01 | |||
| Coefficient C | -3.08880e-04 | |||
| Coefficient D | 6.77000e-08 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 142.59 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 168.77 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 191.85 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 212.06 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 229.60 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 244.68 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 257.54 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 268.36 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 277.38 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 284.81 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,3,6-Trifluorobenzoic 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)
- 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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