Soft-SAFT modeling of vapor–liquid equilibria of nitriles and their mixtures

Nitriles are strong polar compounds showing a highly non-ideal behavior, which makes them challenging systems from a modeling point of view; in spite of this, accurate predictions for the vapor–liquid equilibria of these systems are needed, as some of them, like acetonitrile (CH₃CN) and propionitrile (C₂H₅CN), play an important role as organic solvents in several industrial processes. This work deals with the calculation of the vapor–liquid equilibria (VLE) of nitriles and their mixtures by using the crossover soft-SAFT Equation of State (EoS). Both polar and associating interactions are taken into account in a single association term in the crossover soft-SAFT equation, while the crossover term allows for accurate calculations both far from and close to the critical point. Molecular parameters for acetonitrile, propionitrile and n-butyronitrile (C₃H₇CN) are regressed from experimental data. Their transferability is tested by the calculation of the VLE of heavier linear nitriles, namely, valeronitrile (C₄H₉CN) and hexanonitrile (C₅H₁₁CN), not included in the fitting procedure. Crossover soft-SAFT results are in excellent agreement with experimental data for the whole range of thermodynamic conditions investigated, proving the robustness of the approach. Parameters transferability has also been used to describe the isomers n-butyronitrile and i-butyronitrile. Finally, the nitriles soft-SAFT model is further tested in VLE calculation of mixtures with benzene, carbon tetrachloride and carbon dioxide, which proved to be satisfactory as well.     

Molecular docking/dynamic simulations,MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors

Structural Chemistry - CHK1 is a promising molecular target that gained immense attention recently for the development of cancer therapeutics. In this study, a simulation-based investigation was...     

Synthesis and Structural Study of (+)-5-Acetyl-6-methyl-5p-tolylsulfinyl-3a,4,5,6-tetrahydro (3H)-Benzofuran-2-one

an efficient synthesis of the title compound has been developed from 3-phenyl sulfonylpropanoic acid via the butenolide 2. The key synthetic step is a Diels-Alder reaction. A mechanism is suggested.     

K-means clustering analysis,ADME/pharmacokinetic prediction,MEP, and molecular docking studies of potential cytotoxic agents

Structural Chemistry - In this paper, a combined approach based on a k-means algorithm and statistical analysis has been applied successfully to classify 500 cytotoxic agents using 21 molecular...     

Characterization and performances of an Algerian diatomite-based gas chromatography support

A sample of an Algerian diatomite is characterized and treated in order to use it as gas chromatographic solid column support. This sample has been characterized by various analytical methods such as X-ray diffraction, scanning electron microscopy (SEM), atomic absorption and emission spectrometries and mercury porosimetry.

Tests of separation of various hydrocarbon and alcohol mixtures have been performed. Results show that the prepared supports have similar performances than those of commercial products. On the other hand, enrichment process does not show any significant increase in the support quality.