Structures of alkyl benzoate binary mixtures: A Kirkwood-Buff fluctuation theory study using UNIFAC

Article Abstract:

The structure of the alkyl benzoate+n-alkane, and +alkan-1-ol binary mixtures are analyzed according to the Kirkwood-Buff fluctuation theory on the basis of both the mixture properties measured over a wide temperature range and the activity coefficients calculated with the modified UNIFAC model as well. Application of the model reveals both the microheterogenous structure and the clustering effects are strongly dependent on the chain length of the n-alkane and alkan-1-ol cosolvents.

Thermodynamics, Mechanical properties, Alkyl groups, Fluctuations (Physics)

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PVTx measurements of the N-methylpyrrolidone/methanol mixed solvent: Cubic and SAFT EOS analyses

Article Abstract:

The strongly nonideal behavior of the N-methylpyrrolidone (NMP) + methanol binary solvent was studied over the wide ranges of pressure and temperature. From the measured and derived excess properties, strong H-bonding is correlated with several cubic EOS, yielding inaccurate results with the most common equation of state (EOS) and very good data fitting with the Sako-Wu-Prausnitz equation.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Nitrogen Compounds, Electric properties, Chemical reactions, Pyrrole, Pyrroles

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Properties and structure of aromatic ester solvents

Article Abstract:

The theoretical and experimental studies of the aromatic ester solvents family are presented. The molecular dynamics simulations have provided theoretical values of thermophysical properties and valuable molecular level structural information.

All Other Basic Organic Chemical Manufacturing, Esters, Salts & Halides NEC, Molecular dynamics, Aromatic compounds, Esters, Chemical properties

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