Experimental Measurement of Vapor Pressures and Densities of Pure Hexafluoropropylene

Coquelet, Christophe; Ramjugernath, Deresh; Madani, Hakim; Valtz, Alain; Naidoo, Paramespri; Meniai, Abdeslam Hassen

doi:10.1021/je900596d

Cited by 45 publications

(74 citation statements)

References 13 publications

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“…Model C is compared with classical SRK EoS (adjusted to T c and P c ) and with the experimental data [36,37]. The quality of description of HFPO is slightly worse compared to crossover Patel-Teja EoS developed in [37] however the Model C does not include any fitted parameters.…”

Section: Model Cmentioning

confidence: 99%

A generalized Kiselev crossover approach applied to Soave–Redlich–Kwong equation of state

Janeček

Paricaud

Dicko

et al. 2015

Fluid Phase Equilibria

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Three different variants of the crossover Soave-Redlich-Kwong equation of state are applied to describe the equilibrium behaviour of 72 common fluids -27 hydrocarbons (including the first 10 n-alkanes), 36 halogenated refrigerants, 5 cryogenics (fluorine, oxygene, nitrogene, argon and carbon monoxide) and 4 other industrially important inorganic fluids (carbon dioxide, sulfur dioxide, nitrous oxide and sulfur hexafluoride). The model contains six compound dependent parameters; two of them (a 0 and b of the classical part) are adjusted to reproduce the critical temperature and the critical pressure. Within the first approach (model A), the remaining four parameters -the softness of dispersion interactions m and three parameters of the crossover part (G i , d 1 and v 1 ) -are optimized to reproduce the coexistence densities and the saturation pressure over the whole vapor-liquid region and also the pressure along the critical-and one supercritical isotherms. In the second model (model B), mutual relation between two of the crossover parameters is employed (v 1 = v 1 (G i )) and distersion softness m is expressed as a qudratic function of acentric factor ω. Using these two constrains, the crossover parameter G i (and also v 1 ) becomes correlated to rectlinear diameter r d or 1 critical compression factor Z c . It is also found, that the crossover parameter d 1 has a minor effect on the equilibrium properties. In the third model (model C), this parameter is omitted and the remaining parameters are estimated from knowledge of critical properties (a 0 and b), acentric factor (m) and rectlinear diameter (G i ). The overall quality of model C -which requires only the knowledge of the critical properties, acentric factor and rectlinear diameter -is worse compared to the two models with fitted parameters. However, it is superior to classical cubic equations of state as for the liquid coexistence densities and superior to equations optimized to reproduce the liquid densities (PCSAFT, CPA) as for the description in the critical region. The model C is applied to describe the equilibrium behaviour of two compounds not included in the parametrization, hexafluoropropene (HFO1216) and hexafluoropropene oxide (HFPO), with acceptable quality.

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Section: Model Cmentioning

confidence: 99%

A generalized Kiselev crossover approach applied to Soave–Redlich–Kwong equation of state

Janeček

Paricaud

Dicko

et al. 2015

Fluid Phase Equilibria

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“…Compressibilities of C 3 F 6 and C 3 F 6 O were also calculated using experimentally determined pure component vapor densities for the respective species given in the literature. At 450 kPa and 362.9 K, the highest measurement temperature reported by Coquelet et al ., the compressibility of C 3 F 6 was estimated to be 0.946. At 450 kPa and 357.92 K, the compressibility of C 3 F 6 O was estimated to be 0.942, based on the density data of Dicko et al .…”

Section: Methods Of Calculationmentioning

confidence: 82%

Gas-phase equilibrium constants for the thermally initiated oxidation of hexafluoropropene with molecular oxygen

Lokhat

Ramjugernath

Starzak

2015

J. Phys. Org. Chem.

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Equilibrium constants for a kinetic model of the thermally initiated gas‐phase oxidation of hexafluoropropene have been calculated in the temperature range of 463–493 K based on the thermochemical properties of the reactive species. Standard molar enthalpies and entropies of formation as well as heat capacities of trifluoroacetyl fluoride, hexafluorocyclopropane, hexafluoropropene, and hexafluoropropene oxide were predicted using methods of quantum statistical mechanics. These along with literature data for remaining species involved allowed for calculating reaction enthalpies of individual steps of the proposed reaction mechanism. The calculations were performed at the G4 B3LYP/6‐31G(2df,p) level of theory. The enthalpy of formation was determined using both the atomization method and isodesmic reaction schemes. All reactions apart from the decomposition of hexafluoropropene oxide were found to be exothermic. Only the hexafluoropropene oxide decomposition reaction was found to be noticeably reversible under the reaction conditions considered. This was confirmed through independent experimentation and kinetic model identification. Copyright © 2015 John Wiley & Sons, Ltd.

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“…Vapour pressure data for R1216 were reported in our previous work [18]. Table 1 parameters for R1216, propane and n-butane.…”

Section: Resultsmentioning

confidence: 99%

Phase equilibrium data for mixtures involving 1,1,2,3,3,3-hexafluoro-1-propene with either propane or n-butane between 312 and 343K

Subramoney

Nelson

Naidoo

et al. 2015

Fluid Phase Equilibria

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Experimental Measurement of Vapor Pressures and Densities of Pure Hexafluoropropylene

Cited by 45 publications

References 13 publications

A generalized Kiselev crossover approach applied to Soave–Redlich–Kwong equation of state

A generalized Kiselev crossover approach applied to Soave–Redlich–Kwong equation of state

Gas-phase equilibrium constants for the thermally initiated oxidation of hexafluoropropene with molecular oxygen

Phase equilibrium data for mixtures involving 1,1,2,3,3,3-hexafluoro-1-propene with either propane or n-butane between 312 and 343K

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