- InChI
- InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
- InChI Key
- DTQVDTLACAAQTR-UHFFFAOYSA-N
- Formula
- C2HF3O2
- SMILES
- O=C(O)C(F)(F)F
- Molecular Weight1
- 114.02
- CAS
- 76-05-1
- Other Names
-
- Acetic acid, 2,2,2-trifluoro-
- CF3COOH
- Kyselina trifluoroctova
- NSC 77366
- Perfluoroacetic acid
- Trifluoracetic acid
- UN 2699
- acetic acid, trifluoro-
- trifluoroethanoic acid
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°liquid : Liquid 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (kJ/mol).
- IE : Ionization energy (eV).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- γ : Surface Tension (N/m).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.5400 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| PAff | 711.70 | kJ/mol | NIST |
| BasG | 680.70 | kJ/mol | NIST |
| ΔcH°liquid | -397.20 ± 1.50 | kJ/mol | NIST |
| ΔfH°gas | [-1031.40; -1018.00] | kJ/mol |
|
| ΔfH°gas | -1018.00 ± 4.60 | kJ/mol | NIST |
| ΔfH°gas | -1031.40 ± 1.70 | kJ/mol | NIST |
| ΔfH°liquid | -1069.90 ± 1.50 | kJ/mol | NIST |
| ΔfusH° | 12.90 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 41.00 ± 3.00 | kJ/mol | NIST |
| IE | [11.46; 12.08] | eV |
|
| IE | 11.50 | eV | NIST |
| IE | 11.60 | eV | NIST |
| IE | 11.46 | eV | NIST |
| IE | 12.00 | eV | NIST |
| IE | 12.06 | eV | NIST |
| IE | 12.08 ± 0.05 | eV | NIST |
| IE | 12.00 | eV | NIST |
| IE | 12.00 ± 0.03 | eV | NIST |
| logPoct/wat | 0.633 | Crippen Calculated Property | |
| McVol | 51.790 | ml/mol | McGowan Calculated Property |
| Pc | [3258.00; 3258.00] | kPa |
|
| Pc | 3258.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Pc | 3258.00 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Inp | [730.00; 744.00] |
|
|
| Inp | 744.00 | NIST | |
| Inp | 730.00 | NIST | |
| Inp | 744.00 | NIST | |
| Tboil | [344.91; 347.00] | K |
|
| Tboil | 344.91 | K | Isobaric vapor-liquid equilibrium of trifluoroacetic acid + water, trifluoroacetic acid + ethyl trifluoroacetate and ethyl trifluoroacetate + ethanol binary mixtures |
| Tboil | 347.00 | K | NIST |
| Tboil | 347.00 | K | NIST |
| Tboil | 345.60 | K | NIST |
| Tboil | 345.10 ± 0.20 | K | NIST |
| Tboil | 345.70 ± 1.00 | K | NIST |
| Tc | [491.30; 491.30] | K |
|
| Tc | 491.30 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Tc | 491.30 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tfus | [258.15; 531.17] | K |
|
| Tfus | 258.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 531.17 ± 0.20 | K | NIST |
| Tfus | 288.43 ± 0.20 | K | NIST |
| Vc | [0.204; 0.204] | m3/kmol |
|
| Vc | 0.204 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Vc | 0.204 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Zc | 0.1630000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
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.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔvapH | 35.90 | kJ/mol | 315.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [84.67; 155.97] | 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 | -5.30000e-01 | |||
| Coefficient B | 4.05800e-01 | |||
| Coefficient C | -3.78600e-04 | |||
| Coefficient D | 1.29300e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 84.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 101.37 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 114.93 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 125.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 134.23 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 140.79 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 145.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 149.77 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 153.01 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 155.97 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.77; 10.07] | kPa | [285.00; 344.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.23081e+01 | |||
| Coefficient B | -2.91796e+03 | |||
| Coefficient C | -5.29580e+01 | |||
| Reference | Kreglewski, 1962, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 285.00 | |||
| Temperature range, max. | 344.80 | |||
| Pvap | 0.77 | kPa | 285.00 | Calculated Property |
| Pvap | 1.09 | kPa | 291.64 | Calculated Property |
| Pvap | 1.51 | kPa | 298.29 | Calculated Property |
| Pvap | 2.07 | kPa | 304.93 | Calculated Property |
| Pvap | 2.79 | kPa | 311.58 | Calculated Property |
| Pvap | 3.70 | kPa | 318.22 | Calculated Property |
| Pvap | 4.84 | kPa | 324.87 | Calculated Property |
| Pvap | 6.25 | kPa | 331.51 | Calculated Property |
| Pvap | 7.98 | kPa | 338.16 | Calculated Property |
| Pvap | 10.07 | kPa | 344.80 | Calculated Property |
| Pvap | [0.77; 10.07] | kPa | [285.00; 344.80] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.23081e+01 | |||
| Coefficient B | -2.91796e+03 | |||
| Coefficient C | -5.29580e+01 | |||
| Reference | Kreglewski, 1962 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 285.00 | |||
| Temperature range, max. | 344.80 | |||
| Pvap | 0.77 | kPa | 285.00 | Calculated Property |
| Pvap | 1.09 | kPa | 291.64 | Calculated Property |
| Pvap | 1.51 | kPa | 298.29 | Calculated Property |
| Pvap | 2.07 | kPa | 304.93 | Calculated Property |
| Pvap | 2.79 | kPa | 311.58 | Calculated Property |
| Pvap | 3.70 | kPa | 318.22 | Calculated Property |
| Pvap | 4.84 | kPa | 324.87 | Calculated Property |
| Pvap | 6.25 | kPa | 331.51 | Calculated Property |
| Pvap | 7.98 | kPa | 338.16 | Calculated Property |
| Pvap | 10.07 | kPa | 344.80 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| γ | [0.02; 0.00] | N/m | [257.85; 346.15] |
Jasper (1972), surface tension of pure liquid compounds Compiled value
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K | |||
| Coefficient A | 6.60089e-02 | |||
| Coefficient B | -1.84400e-04 | |||
| Coefficient C | 0.00000e+00 | |||
| Coefficient D | 0.00000e+00 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 257.85 | |||
| Temperature range, max. | 346.15 | |||
| γ | 0.02 | N/m | 257.85 | Calculated Property |
| γ | 0.02 | N/m | 267.66 | Calculated Property |
| γ | 0.01 | N/m | 277.47 | Calculated Property |
| γ | 0.01 | N/m | 287.28 | Calculated Property |
| γ | 0.01 | N/m | 297.09 | Calculated Property |
| γ | 0.01 | N/m | 306.91 | Calculated Property |
| γ | 0.01 | N/m | 316.72 | Calculated Property |
| γ | 0.01 | N/m | 326.53 | Calculated Property |
| γ | 0.00 | N/m | 336.34 | Calculated Property |
| γ | 0.00 | N/m | 346.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Trifluoroacetic acid.
Mixtures
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).
- IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 ChEDL chemicals 1.5.2, from Ambrose, D.; Tsonopoulos, C.; Nikitin, E. D. Vapor-Liquid Critical Properties of Elements and Compounds. 11. Organic Compounds Containing B + O; Halogens + N, + O, + O + S, + S, + Si; N + O; and O + S, + Si. J. Chem. Eng. Data 2009, 54, 669-689.
- Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
- PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
- Crippen Method
- Crippen Method
- Isobaric vapor-liquid equilibrium of trifluoroacetic acid + water, trifluoroacetic acid + ethyl trifluoroacetate and ethyl trifluoroacetate + ethanol binary mixtures
- Joback Method
- McGowan Method
- NIST Webbook
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