A systematic molecular dynamics study using large simulation boxes has been performed in order to extend the analysis of mesoscopic segregation behavior observed ionic liquids 1,3-dialkyl-imidazolium bis(trifluoromethylsulfonyl)imide homologous series, [C(n)C(mim)][Ntf2] (2 ≤ n 10, 2 m n). The analyses include discussion structure factors, S(q), low-q range (1.6 q/nm(-1) 20); confirmation periodicity polar network liquid and its relation so-called intermediate peaks; characterization...

Due to the close relation between oxidative stress and a plethora of inflammatory diseases, antioxidants have received an increased attention for incorporation into dermatological products. Their use absorption is however limited by their low solubility in water-rich formulations. Herein, set novel cholinium-based salts, namely dicholinium ellagate cholinium caffeate, syringate, vanillate, gallate salicylate were synthetized characterized. melting decomposition temperatures, water...

The importance of choline chloride (ChCl) is recognized due to its widespread use in the formulation deep eutectic solvents. controlled addition water solvents has been proposed overcome some major drawbacks these solvents, namely their high hygroscopicities and viscosities. Recently, aqueous solutions ChCl at specific mole ratios have presented as a novel, low viscous solvent. Nevertheless, proposals are suggested without any information about solid-liquid phase diagram this system or...

The thermodynamic properties of ionic liquids (ILs) bearing alkylsilane and alkylsiloxane chains, as well their carbon-based analogs, were investigated. Effects such the replacement carbon atoms by silicon atoms, introduction a siloxane linkage, length chain explored. Differential scanning calorimetry (DSC) thermogravimetric analysis (TGA) used to study thermal phase behavior (glass transition temperature, melting point, enthalpy entropy fusion, stability). Heat capacity was obtained...

The formation of deep eutectic solvents (DES) is tied to negative deviations ideality caused by the establishment stronger interactions in mixture than pure DES precursors. This work tested thymol and menthol as hydrogen bond donors when combined with different flavonoids. Negative from were observed upon mixing either flavone or flavanone, two parent flavonoids that only have acceptor (HBA) groups, thus forming non-ionic (Type V). On other hand, systems same compounds generally showed...

The standard (p° = 0.1 MPa) molar enthalpies of formation 2-, 3-, and 4-chloroaniline were derived from the energies combustion, in oxygen, at T 298.15 K, measured by rotating bomb combustion calorimetry. Calvet high-temperature vacuum sublimation technique was used to measure vaporization or three isomers. These two thermodynamic parameters yielded isomers chloroaniline, gaseous phase, as 53.4 ± 3.1 kJ·mol-1 for 2-chloroaniline, 53.0 2.8 3-chloroaniline, 59.7 2.3 4-chloroaniline. values,...

The standard (p° = 0.1 MPa) molar enthalpies of formation in the condensed phase all fluoroanilines, with exception 2,3,5-trifluoroaniline compound, were derived from energies combustion oxygen at T 298.15 K, measured by rotating bomb calorimetry. Calvet high-temperature vacuum sublimation experiments performed to measure their vaporization or sublimation. These allowed determination gaseous and K. values are also compared estimates based on G3MP2B3 BP86/6-31+G(d) computations, which have...

Abstract Twelve surface‐active ionic liquids (SAILs) and derivatives, based on imidazolium, ammonium, phosphonium cations containing one, or more, long alkyl chains in the cation and/or anion, were synthetized characterized. The aggregation behavior of these SAILs water, as well their adsorption at solution/air interface, studied by assessing surface tension conductivity. CMC values obtained (0.03–6.0 mM) show a high propensity compounds to self‐aggregate aqueous media. Their thermal...

The solid-liquid phase behaviour of two tertiary alcohols, perfluoro-tert-butanol and tert-butanol, was studied here using experimental (ITC, DSC density measurements) theoretical (MD simulations) approaches. diagram the binary mixture reveals highly negative deviations from ideality at low concentrations, as well formation co-crystals is characterized by eutectic points, a congruent melting point peritectic reaction corresponding to TBH : TBF stoichiometries 2 1 respectively. Excess molar...

Abstract The standard (p° = 0.1 MPa) molar enthalpies of formation 2-, 3-, and 4-bromoaniline, 2,4-, 2,5-, 2,6-dibromoaniline, 2,4,6-tribromoaniline were derived from the combustion, in oxygen, which yields CO2(g), N2(g), HBr·600H2O(l), at T 298.15 K, measured by using rotating-bomb calorimetry. sublimation, or vaporization, these compounds K Calvet microcalorimetry, so their gaseous state derived. fusion solid determined DSC. gas-phase also estimated density functional theory calculations...

This work presents an extended study of the thermal behavior alkyl and dialkylpyridinium derivatives bis(trifluoromethylsulfonyl)imide ionic liquid series, using high resolution power compensation differential scanning calorimetry (DSC) equipment. Temperatures, enthalpies, entropies, heat capacity change associated with glass transition, as well cold crystallization, solid–solid transitions, melting, are used to evaluate their ability form a crystallize. The effects cation isomerization...

The energetics of the C-F, C-Cl, C-Br, and C-I bonds in 2-haloethanols was investigated by using a combination experimental theoretical methods. standard molar enthalpies formation 2-chloro-, 2-bromo-, 2-iodoethanol, at 298.15 K, were determined as Delta(f)H(degree)m(CH2CH2OH, l) = -315.5 +/- 0.7 kJ.mol-1, Delta(f)H(degree)mBrCH2CH2OH, -275.8 0.6 Delta(f)H(degree)m(ICH2CH2OH, -207.3 rotating-bomb combustion calorimetry. corresponding vaporization, Delta(vap)H(degree)m(ClCH2CH2OH) 48.32 0.37...

This report presents a study of the thermodynamic properties 9-fluorenone and 9-fluorenol. The standard enthalpies formation 9-fluorenol in crystalline phase at T = 298.15 K were determined from energies combustion oxygen as −(11.4 ± 3.8) kJ·mol–1 −(66.3 2.9) kJ·mol–1, respectively. Vapor pressures two compounds measured several temperatures using different experimental methods (Knudsen effusion for crystalline-phase vapor static method crystalline- liquid-phase pressures), which yielded...

The present work reports the values of standard (po = 0.1 MPa) molar enthalpies formation in condensed phase three isomers monofluorophenol derived from energies combustion, oxygen, to yield CO2(g) and HF·10H2O(l), at T 298.15 K, measured by rotating bomb combustion calorimetry, as well sublimation or vaporization, determined using high temperature Calvet microcalorimetry. Combining former two experimental quantities, gaseous were derived, K: ΔfHmo(2-fluorophenol, g) −(294.5 ± 1.6) kJ·mol−1,...

The present work reports the thermodynamic study performed on three monofluorinated nitrobenzene derivatives by a combination of experimental techniques and computational approaches. standard (p° = 0.1 MPa) molar enthalpies formation in liquid phase isomers fluoronitrobenzene were derived from energies combustion, oxygen, at T 298.15 K, measured rotating bomb combustion calorimetry. vapor pressure referred compounds was done static method and, obtained results, diagrams elaborated,...