- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
- InChI Key
- FQXQBFUUVCDIRK-UHFFFAOYSA-N
- Formula
- C8H5F3O2
- SMILES
- O=C(O)c1cccc(C(F)(F)F)c1
- Molecular Weight1
- 190.12
- CAS
- 454-92-2
- Other Names
-
- «alpha»,«alpha»,«alpha»-Trifluoro-m-toluic acid
- m-Trifluoromethylbenzoic acid
- Benzoic acid, 3-(trifluoromethyl)-
- m-Toluic acid, «alpha»,«alpha»,«alpha»-trifluoro-
- Benzoic acid, trifluoromethyl-
- m-Trifluorometylbenzoic acid
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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 | 0.6561 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-3377.00; -3329.80] | kJ/mol |
|
| ΔcH°solid | -3329.80 ± 0.59 | kJ/mol | NIST |
| ΔcH°solid | -3377.00 | kJ/mol | NIST |
| ΔfG° | -806.24 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -949.17 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | -1069.70 ± 1.20 | kJ/mol | NIST |
| ΔfusH° | 22.10 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.61 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.14 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.32 | Relay (1.0) Calculated Property | |
| logPoct/wat | 2.404 | Crippen Calculated Property | |
| McVol | 112.570 | ml/mol | McGowan Calculated Property |
| Pc | 3472.45 | kPa | Joback Calculated Property |
| Tboil | 497.82 | K | Relay (1.0) Calculated Property |
| Tc | 712.31 | K | Relay (1.0) Calculated Property |
| Tfus | 375.00 ± 5.00 | K | NIST |
| Vc | 0.404 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,solid | 223.60 | J/mol×K | 298.15 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | [511.60; 511.70] | K | [103.00; 103.00] |
|
| Tboilr | 511.70 | K | 103.00 | NIST |
| Tboilr | 511.60 | K | 103.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [157.24; 343.95] | 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 | -2.55900e+01 | |||
| Coefficient B | 8.37400e-01 | |||
| Coefficient C | -6.69160e-04 | |||
| Coefficient D | 2.01300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 157.24 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 195.83 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 228.46 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 255.79 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 278.45 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 297.07 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 312.30 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 324.76 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 335.10 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 343.95 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 3-(Trifluoromethyl)benzoic acid.
Sources
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