- InChI
- InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
- InChI Key
- OKPFIWIMBJNFSE-UHFFFAOYSA-N
- Formula
- C8H5F3O3
- SMILES
- O=C(O)c1cccc(OC(F)(F)F)c1
- Molecular Weight1
- 206.12
- Other Names
-
- Benzoic acid, 3-(trifluoromethoxy)-
- M-trifluoromethoxybenzoic acid
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- 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).
- log10WS : Log10 of Water solubility in mol/l.
- 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.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.7082 | Relay (1.0) Calculated Property | |
| ΔfG° | -911.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1117.71 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 23.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 78.18 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.283 | Crippen Calculated Property | |
| McVol | 118.440 | ml/mol | McGowan Calculated Property |
| Pc | 3403.91 | kPa | Joback Calculated Property |
| Tboil | 499.09 | K | Relay (1.0) Calculated Property |
| Tc | 683.06 | K | Relay (1.0) Calculated Property |
| Tfus | 362.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Vc | 0.434 | m3/kmol | Relay (1.0) Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [172.65; 362.45] | 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 | -9.00000e-02 | |||
| Coefficient B | 7.74200e-01 | |||
| Coefficient C | -5.58160e-04 | |||
| Coefficient D | 1.46500e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 172.65 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 210.43 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 242.96 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 270.70 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 294.11 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 313.66 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.80 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.00 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 353.73 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 362.45 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Trifluoromethoxy)benzoic 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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