Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: Experimental results and COSMO-RS predictions

Schröder, Bernd; Freire, Mara G.; Varanda, Fátima; Marrucho, Isabel M.; Santos, Luı́s M. N. B. F.; Coutinho, João A. P.

doi:10.1016/j.chemosphere.2011.03.055

Cited by 17 publications

(15 citation statements)

References 26 publications

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“…The physical and chemical properties of explosives in soil and water are important concerns for both environmental contamination and in explosive detection. Contamination from military explosives such as TNT, RDX, and their byproducts are found on a number of military ranges, many of which are adjacent to fresh or saltwater environments [1][2][3][4][5][6][7][8][9]. There is increasing concern with the environmental fate and transport of contaminants from underwater munitions, particularly in shallow water.…”

Section: Introductionmentioning

confidence: 99%

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

Alnemrat

Hooper

2013

Propellants Explo Pyrotec

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The conductor‐like screening model for real solvents (COSMO‐RS) has previously been shown to give accurate aqueous solubilities for a range of organic compounds using only quantum chemical simulation data. Application of this method for solid organic explosives, however, faces two difficulties; it requires correction for the free energy of fusion (a generally unknown quantity for these compounds) and it shows considerable error for common explosive classes such as nitramines. Herein we introduce a correction factor for COSMO‐RS that is applicable to a wide range of explosives, and requires no data beyond a quantum chemistry calculation. This modification allows COSMO‐RS to be used as a predictive tool for new proposed explosives or for systems lacking experimental data. We use this method to predict the temperature‐dependent solubility of solid explosives in pure and saline water to an average accuracy of approximately 0.25 log units at ambient temperature. Setschenow (salting‐out) coefficients predicted by this method show considerable improvement over previous COSMO‐RS results, but are still slightly overestimated compared to the limited experimental data available. We apply this method to a range of military, homemade, and “green” explosives that lack experimental seawater solubility data, an important property for environmental fate and transport modeling.

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Section: Introductionmentioning

confidence: 99%

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

Alnemrat

Hooper

2013

Propellants Explo Pyrotec

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“…The black particles that appearedi nt he water (upper layer, Figure 1b)d id not move to the HFBb ys haking (Figure 1e). In order to prepare the water layer saturated withH FB (3.25 10 À3 mol dm À3 ), [18] the W/HFB bilayer solution was left standing for 1d ay.M ost of the resultant particles were initially condensed on the air/water interface (Figure 1c)a nd moved to the HFB after shaking ( Figure 1f). It is evident that hydrophobic CNPs are formed when the water layer is saturated with HFB, but the yield of CNPs seems to be lower than that in neat HFB.…”

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confidence: 99%

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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“…The air-water partition coefficient is the compound's property most intimately related to aqueous solubility and vapour pressure. Simultaneous over (-or under)estimation of a comparable magnitude of aqueous solubilities as well as vapour pressures can largely be cancelled out in the Henry's law constant itself, as was found e.g., in the case of alkylated naphthalenes (Schr€ oder et al, 2013).…”

Section: Further Equilibrium Partition Coefficients As Obtained From mentioning

confidence: 96%

“…The ability of the method to successfully predict environmentally important partition coefficients was demonstrated on a variety of occasions, with respect to a diversity of compounds as well as properties (Arp et al, 2006;Klamt et al, 2002;Nakajoh et al, 2009;Niederer and Goss, 2008;Oleszek-Kudlak et al, 2005;Schr€ oder et al, 2011aSchr€ oder et al, , 2010aSchr€ oder et al, , 2010bWang et al, 2013;Wittekindt and Goss, 2009;Zhang et al, 2010).…”

Section: Introductionmentioning

confidence: 99%

Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K

et al. 2016

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Aqueous solubility, effects of salts on aqueous solubility, and partitioning behavior of hexafluorobenzene: Experimental results and COSMO-RS predictions

Cited by 17 publications

References 26 publications

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

Predicting Solubility of Military, Homemade, and Green Explosives in Pure and Saline Water using COSMO‐RS

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

Aqueous solubilities of five N-(diethylaminothiocarbonyl)benzimido derivatives at T = 298.15 K

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