- InChI
- InChI=1S/C5H2F6O2/c6-4(7,8)2(12)1-3(13)5(9,10)11/h1H2
- InChI Key
- QAMFBRUWYYMMGJ-UHFFFAOYSA-N
- Formula
- C5H2F6O2
- SMILES
- O=C(CC(=O)C(F)(F)F)C(F)(F)F
- Molecular Weight1
- 208.06
- Other Names
-
- 1,1,1,5,5,5-Hexafluoro-2,4-pentanedione
- 1,1,1,5,5,5-Hexafluoroacetylacetone
- 1,1,1,5,5,5-hexafluoropentane-2,4-dione
- 1,3-Bis(trifluoromethyl)propane-1,3-dione
- Hexafluoro-2,4-pentanedione
- Hexafluoroacetylacetone
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- 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).
- 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).
- Zc : Critical Compressibility.
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | [0.2780; 0.5132] |
|
|
| ω | 0.5132 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.2780 | KDB | |
| ΔfH°gas | -1593.63 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 15.56 | kJ/mol | Joback Calculated Property |
| ΔvapH° | [30.60; 30.66] | kJ/mol |
|
| ΔvapH° | 30.66 | kJ/mol | NIST |
| ΔvapH° | 30.60 ± 0.10 | kJ/mol | NIST |
| IE | [10.55; 10.74] | eV |
|
| IE | 10.55 ± 0.05 | eV | NIST |
| IE | 10.74 ± 0.07 | eV | NIST |
| logPoct/wat | 1.639 | Crippen Calculated Property | |
| McVol | 95.070 | ml/mol | McGowan Calculated Property |
| Pc | [2767.00; 2867.16] | kPa |
|
| Pc | 2770.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Pc | 2767.20 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 2767.00 | kPa | KDB |
| Pc | 2867.16 ± 8.00 | kPa | NIST |
| Inp | 526.00 | NIST | |
| Tboil | [327.30; 343.20] | K |
|
| Tboil | 327.30 | K | KDB |
| Tboil | 343.00 | K | NIST |
| Tboil | 343.00 | K | NIST |
| Tboil | 343.20 | K | NIST |
| Tboil | 343.20 | K | NIST |
| Tc | [485.10; 485.10] | K |
|
| Tc | 485.10 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Tc | 485.10 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 485.10 | K | KDB |
| Tc | 485.10 ± 1.00 | K | NIST |
| Tfus | 281.52 | K | Relay (1.0) Calculated Property |
| Vc | [0.289; 0.290] | m3/kmol |
|
| Vc | 0.289 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Vc | 0.289 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.290 ± 0.008 | m3/kmol | NIST |
| Zc | 0.1980000 | 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 | [27.05; 33.10] | kJ/mol | [301.50; 343.20] |
|
| ΔvapH | 33.10 | kJ/mol | 301.50 | NIST |
| ΔvapH | 27.05 | kJ/mol | 343.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [159.67; 300.68] | 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 | 6.61000e-01 | |||
| Coefficient B | 7.45200e-01 | |||
| Coefficient C | -6.52800e-04 | |||
| Coefficient D | 2.07620e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 159.67 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 191.79 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 218.26 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 239.74 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 256.89 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 270.37 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 280.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 288.93 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 295.33 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 300.68 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to 2,4-PENTANEDIONE, 1,1,1,5,5,5-HEXAFLUORO-.
Sources
- 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.
- 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.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
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