- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
- InChI Key
- FBRJYBGLCHWYOE-UHFFFAOYSA-N
- Formula
- C8H5F3O2
- SMILES
- O=C(O)c1ccccc1C(F)(F)F
- Molecular Weight1
- 190.12
- CAS
- 433-97-6
- Other Names
-
- 2-(Trifluoromethyl)benzoic acid
- 2-Trifluoromethylbenzoic acid
- Benzoic acid, 2-(trifluoromethyl)-
- o-Trifluoromethylbenzoic 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.6530 | Relay (1.0) Calculated Property | |
| ΔfG° | -728.07 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -942.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 17.64 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.47 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.93 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.60 | Aq. Solubility Prediction | |
| logPoct/wat | 2.404 | Crippen Calculated Property | |
| McVol | 112.570 | ml/mol | McGowan Calculated Property |
| Pc | 3759.17 | kPa | Joback Calculated Property |
| Tboil | 495.75 | K | Relay (1.0) Calculated Property |
| Tc | 702.78 | K | Relay (1.0) Calculated Property |
| Tfus | 344.77 | K | Relay (1.0) Calculated Property |
| Vc | 0.398 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [264.67; 307.35] | J/mol×K | [554.73; 745.16] | 
|
| Cp,gas | 264.67 | J/mol×K | 554.73 | Joback Calculated Property |
| Cp,gas | 273.20 | J/mol×K | 586.47 | Joback Calculated Property |
| Cp,gas | 281.11 | J/mol×K | 618.21 | Joback Calculated Property |
| Cp,gas | 288.45 | J/mol×K | 649.94 | Joback Calculated Property |
| Cp,gas | 295.25 | J/mol×K | 681.68 | Joback Calculated Property |
| Cp,gas | 301.53 | J/mol×K | 713.42 | Joback Calculated Property |
| Cp,gas | 307.35 | J/mol×K | 745.16 | Joback Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [520.00; 520.20] | K | [100.00; 100.00] |
|
| Tboilr | 520.20 | K | 100.00 | NIST |
| Tboilr | 520.00 | K | 100.00 | NIST |
Similar Compounds
Find more compounds similar to «alpha»,«alpha»,«alpha»-Trifluoro-o-toluic acid.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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