Solubility of water in fluorocarbons: Experimental and COSMO-RS prediction results

Freire, Mara G.; Carvalho, Pedro J.; Santos, Luı́s M. N. B. F.; Gomes, Lígia R.; Marrucho, Isabel M.; Coutinho, João A. P.

doi:10.1016/j.jct.2009.08.005

Cited by 39 publications

(33 citation statements)

References 33 publications

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“…Table 1s ummarizes the atomic compositiono ft he surface (XPS) and whole CNPs (SEM-EDS). The candidates sources of oxygen incorporated in CNPs may be O 2 and/or water because they appear in comparable concentrations in HFB:t he concentrations of O 2 and water are 4.4 10 À3 [20] and 1.7 10 À2 mol dm À3 , [21] respectively.T he assignment of the F1sp eak appearing at ca. Furthermore, the chemical bonding states of the elements on the surface were determined by XPS (Figures 3b-d, CNPs(W);F igure S5, CNPs(HFB)).…”

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confidence: 99%

“…[14,15] Based on the assignmentso fO 1s and IR spectra, it is suggested that the oxygen incorporationi sn ot important for the hydrophilic nature of CNPs because 1) the O/C values of CNPs(W)a nd CNPs(HFB) weres imilar, 2) oxygen was dominantly involved in CNPs as CÀOb ond. The candidates sources of oxygen incorporated in CNPs may be O 2 and/or water because they appear in comparable concentrations in HFB:t he concentrations of O 2 and water are 4.4 10 À3[20] and 1.7 10 À2 mol dm À3 , [21] respectively.T he assignment of the F1sp eak appearing at ca. 688 eV is ambiguous because it depends on the structure of the carbon materials:covalent CÀF; [15] semi-ionic CÀF.…”

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Synthesis of Fluorine‐Doped Hydrophilic Carbon Nanoparticles from Hexafluorobenzene by Femtosecond Laser Pulses

et al. 2016

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We report on the preparation and characterization of fluorine-doped hydrophilic carbon nanoparticles by the exposure of hexafluorobenzene or a water/hexafluorobenzene bilayer solution to femtosecond laser pulses. Uniform atom distributions are achieved not only on the particle surface but also inside the particles. The semi-ionic character of C-F bonds and the non-aggregating feature of the nanoparticles play key roles in the water-dispersible character of fluorine-doped carbon nanoparticles. We suggest the following building-up process of carbon nanoparticles: the fragmentation of hexafluorobenzene initiated by the electrons generated in laser-induced plasma followed by the reconstruction of a carbon framework of nanoparticles.

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Synthesis of Fluorine‐Doped Hydrophilic Carbon Nanoparticles from Hexafluorobenzene by Femtosecond Laser Pulses

et al. 2016

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“…The possibility of carrying out ab initio predictions directly from the molecular structure is very appealing [ 90 ]. Unfortunately, COSMO-RS formalism despite relying on chemical intuition, often fails in determining solubility [ 93 , 128 , 129 , 130 , 131 ] and other physicochemical properties [ 132 , 133 , 134 , 135 ]. Probably in most cases, the major explanation is the insufficient precision of available default parameterization [ 128 , 136 ], which on the other hand, in many cases provides quite an accurate match with measured values [ 56 , 90 , 91 , 137 ].…”

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confidence: 99%

New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide

et al. 2022

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New protocol for screening efficient and environmentally friendly solvents was proposed and experimentally verified. The guidance for solvent selection comes from computed solubility via COSMO-RS approach. Furthermore, solute-solvent affinities computed using advanced quantum chemistry level were used as a rationale for observed solvents ranking. The screening protocol pointed out that 4-formylomorpholine (4FM) is an attractive solubilizer compared to commonly used aprotic solvents such as DMSO and DMF. This was tested experimentally by measuring the solubility of the title compounds in aqueous binary mixtures in the temperature range between 298.15 K and 313.15 K. Additional measurements were also performed for aqueous binary mixtures of DMSO and DMF. It has been found that the solubility of studied aromatic amides is very high and quite similar in all three aprotic solvents. For most aqueous binary mixtures, a significant decrease in solubility with a decrease in the organic fraction is observed, indicating that all systems can be regarded as efficient solvent-anti-solvent pairs. In the case of salicylamide dissolved in aqueous-4FM binary mixtures, a strong synergistic effect has been found leading to the highest solubility for 0.6 mole fraction of 4-FM.

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“…The solvation phenomena in COSMO-RS has been explained by Klamt (1995) [40] and the detailed explanation concerning the total interaction energy in the phenomena has been discussed [41][42][43]. Figure 4 shows the 6-gingerol and HCW solute-solvent interaction, which illustrates the contacting molecular cavities and contact interaction.…”

Section: Solvation: the Interaction Of Solvent And Solutesmentioning

confidence: 99%

Estimation of ginger bioactive compound solubilities in hot compressed water and enhancement with entrainer

Jaapar

Morad

Iwai

et al. 2015

Fluid Phase Equilibria

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Solubility of water in fluorocarbons: Experimental and COSMO-RS prediction results

Cited by 39 publications

References 33 publications

Synthesis of Fluorine‐Doped Hydrophilic Carbon Nanoparticles from Hexafluorobenzene by Femtosecond Laser Pulses

Synthesis of Fluorine‐Doped Hydrophilic Carbon Nanoparticles from Hexafluorobenzene by Femtosecond Laser Pulses

New Screening Protocol for Effective Green Solvents Selection of Benzamide, Salicylamide and Ethenzamide

Estimation of ginger bioactive compound solubilities in hot compressed water and enhancement with entrainer

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