- InChI
- InChI=1S/C3F6O/c4-2(5,6)1(10)3(7,8)9
- InChI Key
- VBZWSGALLODQNC-UHFFFAOYSA-N
- Formula
- C3F6O
- SMILES
- O=C(C(F)(F)F)C(F)(F)F
- Molecular Weight1
- 166.02
- CAS
- 684-16-2
- Other Names
-
- (CF3)2CO
- 1,1,1,3,3,3-Hexafluoro-2-propanone
- 2-Propanone, hexafluoro-
- 6FK
- Acetone, hexafluoro-
- GC 7887
- Hexafluoroacetone
- Hexafluoropropanone
- NCI-C56440
- NSC 202438
- Perfluoro-2-propanone
- Perfluoroacetone
- UN 2420
- hexafluoro-2-propanone
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,liquid : Liquid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- ρc : Critical density (kg/m3).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- S°liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
- ΔvapS : Entropy of vaporization at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (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 | [0.3650; 0.3650] |
|
|
| ω | 0.3650 | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value | |
| ω | 0.3650 | KDB | |
| PAff | 670.40 | kJ/mol | NIST |
| BasG | 639.70 | kJ/mol | NIST |
| EA | 0.44 | eV | NIST |
| ΔfH°gas | -1408.48 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 8.78 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 25.63 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [11.44; 12.09] | eV |
|
| IE | 11.57 ± 0.13 | eV | NIST |
| IE | 11.44 | eV | NIST |
| IE | 11.68 | eV | NIST |
| IE | 12.09 ± 0.02 | eV | NIST |
| logPoct/wat | 1.680 | Crippen Calculated Property | |
| McVol | 65.320 | ml/mol | McGowan Calculated Property |
| Pc | [2832.00; 2840.00] | kPa |
|
| Pc | 2840.00 | kPa | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Pc | 2837.10 | kPa | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Pc | 2840.00 | kPa | KDB |
| Pc | 2832.00 ± 3.44 | kPa | NIST |
| ρc | 504.71 ± 5.05 | kg/m3 | NIST |
| S°liquid | 286.60 | J/mol×K | NIST |
| Tboil | [245.20; 247.20] | K |
|
| Tboil | 245.70 | K | KDB |
| Tboil | 247.20 | K | NIST |
| Tboil | 245.70 | K | NIST |
| Tboil | 245.20 | K | NIST |
| Tc | [357.14; 357.20] | K |
|
| Tc | 357.20 | K | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Tc | 357.14 | K | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Tc | 357.15 | K | Air Liquide Gas Encyclopedia |
| Tc | 357.14 | K | KDB |
| Tc | 357.14 ± 0.20 | K | NIST |
| Tfus | [148.00; 151.15] | K |
|
| Tfus | 148.15 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 151.15 | K | Air Liquide Gas Encyclopedia |
| Tfus | 148.00 | K | KDB |
| Ttriple | [147.70; 147.71] | K |
|
| Ttriple | 147.71 | K | Staveley, Lobo and Calado (1981), triple points Compiled value |
| Ttriple | 147.70 ± 0.02 | K | NIST |
| Ttriple | 147.70 ± 0.02 | K | NIST |
| Vc | [0.307; 0.329] | m3/kmol |
|
| Vc | 0.307 | m3/kmol | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value |
| Vc | 0.329 | m3/kmol | PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value |
| Vc | 0.329 | m3/kmol | KDB |
| Zc | [0.2940000; 0.3146580] |
|
|
| Zc | 0.2940000 | IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 11 Compiled value | |
| Zc | 0.3146580 | KDB |
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 |
|---|---|---|---|---|
| Cp,liquid | 181.29 | J/mol×K | 245.00 | NIST |
| ΔfusH | [8.38; 8.38] | kJ/mol | [147.70; 147.70] |
|
| ΔfusH | 8.38 | kJ/mol | 147.70 | NIST |
| ΔfusH | 8.38 | kJ/mol | 147.70 | NIST |
| ΔfusH | 8.38 | kJ/mol | 147.70 | NIST |
| ΔvapH | [21.61; 21.61] | kJ/mol | [245.87; 245.87] |
|
| ΔvapH | 21.61 | kJ/mol | 245.87 | NIST |
| ΔvapH | 21.61 | kJ/mol | 245.87 | NIST |
| ΔfusS | [56.75; 56.75] | J/mol×K | [147.70; 147.70] |
|
| ΔfusS | 56.75 | J/mol×K | 147.70 | NIST |
| ΔfusS | 56.75 | J/mol×K | 147.70 | NIST |
| ΔvapS | [87.91; 87.91] | J/mol×K | [245.87; 245.87] |
|
| ΔvapS | 87.91 | J/mol×K | 245.87 | NIST |
| ΔvapS | 87.91 | J/mol×K | 245.87 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [116.32; 208.48] | 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 | -4.88000e+00 | |||
| Coefficient B | 5.83200e-01 | |||
| Coefficient C | -5.62700e-04 | |||
| Coefficient D | 1.92860e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 116.32 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 139.56 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 158.12 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 172.62 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 183.67 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 191.88 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 197.85 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 202.20 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 205.54 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 208.48 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 2837.03] | kPa | [180.83; 357.14] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.42172e+01 | |||
| Coefficient B | -2.00849e+03 | |||
| Coefficient C | -3.66370e+01 | |||
| Temperature range, min. | 180.83 | |||
| Temperature range, max. | 357.14 | |||
| Pvap | 1.33 | kPa | 180.83 | Calculated Property |
| Pvap | 7.06 | kPa | 200.42 | Calculated Property |
| Pvap | 26.16 | kPa | 220.01 | Calculated Property |
| Pvap | 75.29 | kPa | 239.60 | Calculated Property |
| Pvap | 179.90 | kPa | 259.19 | Calculated Property |
| Pvap | 373.36 | kPa | 278.78 | Calculated Property |
| Pvap | 694.63 | kPa | 298.37 | Calculated Property |
| Pvap | 1185.30 | kPa | 317.96 | Calculated Property |
| Pvap | 1886.62 | kPa | 337.55 | Calculated Property |
| Pvap | 2837.03 | kPa | 357.14 | Calculated Property |
| Pvap | [4.25; 102.07] | kPa | [194.36; 246.04] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.32794e+01 | |||
| Coefficient B | -1.66518e+03 | |||
| Coefficient C | -5.36180e+01 | |||
| Reference | Plaush and Pace, 1967 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 194.36 | |||
| Temperature range, max. | 246.04 | |||
| Pvap | 4.25 | kPa | 194.36 | Calculated Property |
| Pvap | 6.77 | kPa | 200.10 | Calculated Property |
| Pvap | 10.39 | kPa | 205.84 | Calculated Property |
| Pvap | 15.46 | kPa | 211.59 | Calculated Property |
| Pvap | 22.38 | kPa | 217.33 | Calculated Property |
| Pvap | 31.58 | kPa | 223.07 | Calculated Property |
| Pvap | 43.59 | kPa | 228.81 | Calculated Property |
| Pvap | 58.93 | kPa | 234.56 | Calculated Property |
| Pvap | 78.22 | kPa | 240.30 | Calculated Property |
| Pvap | 102.07 | kPa | 246.04 | Calculated Property |
| Pvap | [77.70; 2829.12] | kPa | [239.84; 357.30] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.46468e+01 | |||
| Coefficient B | -2.25323e+03 | |||
| Coefficient C | -2.09530e+01 | |||
| Reference | Murphy, 1964 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 239.84 | |||
| Temperature range, max. | 357.30 | |||
| Pvap | 77.70 | kPa | 239.84 | Calculated Property |
| Pvap | 138.66 | kPa | 252.89 | Calculated Property |
| Pvap | 232.66 | kPa | 265.94 | Calculated Property |
| Pvap | 370.47 | kPa | 278.99 | Calculated Property |
| Pvap | 564.05 | kPa | 292.04 | Calculated Property |
| Pvap | 826.27 | kPa | 305.10 | Calculated Property |
| Pvap | 1170.47 | kPa | 318.15 | Calculated Property |
| Pvap | 1610.17 | kPa | 331.20 | Calculated Property |
| Pvap | 2158.75 | kPa | 344.25 | Calculated Property |
| Pvap | 2829.12 | kPa | 357.30 | Calculated Property |
| Pvap | [4.25; 102.07] | kPa | [194.36; 246.04] |
NIST
|
| Equation | ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K | |||
| Coefficient A | 1.32794e+01 | |||
| Coefficient B | -1.66518e+03 | |||
| Coefficient C | -5.36180e+01 | |||
| Reference | Plaush and Pace, 1967, 2 | |||
| Comment | Coefficents calculated by NIST from author's data. | |||
| Temperature range, min. | 194.36 | |||
| Temperature range, max. | 246.04 | |||
| Pvap | 4.25 | kPa | 194.36 | Calculated Property |
| Pvap | 6.77 | kPa | 200.10 | Calculated Property |
| Pvap | 10.39 | kPa | 205.84 | Calculated Property |
| Pvap | 15.46 | kPa | 211.59 | Calculated Property |
| Pvap | 22.38 | kPa | 217.33 | Calculated Property |
| Pvap | 31.58 | kPa | 223.07 | Calculated Property |
| Pvap | 43.59 | kPa | 228.81 | Calculated Property |
| Pvap | 58.93 | kPa | 234.56 | Calculated Property |
| Pvap | 78.22 | kPa | 240.30 | Calculated Property |
| Pvap | 102.07 | kPa | 246.04 | Calculated Property |
Similar Compounds
Find more compounds similar to 2-Propanone, 1,1,1,3,3,3-hexafluoro-.
Sources
- Air Liquide Gas Encyclopedia
- 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.
- 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.
- Staveley, Lobo and Calado (1981), triple points ChEDL chemicals 1.5.2, from Staveley, L. A. K.; Lobo, L. Q.; Calado, J. C. G. Triple-Points of Low Melting Substances and Their Use in Cryogenic Work. Cryogenics 1981, 21, 131-144.
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Joback Method
- KDB
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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