- 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.
- 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.
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry.
Do not hesitate to contact us for your projects.
Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.4975 | Relay (1.0) Calculated Property | |
| 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 | 4842.69 | kPa | Joback Calculated Property |
| 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 | 469.86 | K | Relay (1.0) Calculated Property |
| Tfus | [288.43; 531.17] | K |
|
| Tfus | 531.17 ± 0.20 | K | NIST |
| Tfus | 288.43 ± 0.20 | K | NIST |
| Vc | 0.200 | 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.
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 |
Similar Compounds
Find more compounds similar to Trifluoroacetic acid.
Mixtures
Sources
- Cheméo Relay (1.0)
- 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
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.