Calculation of Kirkwood-Buff integrals for binary mixtures of 1-butyl-3-methylimidazolium nitrate ionic liquid and alcohols at 298.15 K

Mixtures formed by 1-butyl-3-methylimidazolium + 2-Alkanol have been investigated in the framework of the Kirkwood-Buff theory of solution. The alcohols considered are 2-propanol, 2-butanol, and 2-pentanol. Data for the Kirkwood-Buff integrals, G(ij) excess or deficit number of molecules around the central ones, Delta n(ij) and coefficients of linear solvation, delta(ij) are reported. For solutions with a given ionic liquid (IL), the increase in the -CH2 groups of alcohols chain causes a decrease in G(12) by the following sequences: 2-propanol > 2-butanol > 2-pentanol. The comparison of G(12) and other calculated parameters for IL + 2-alkanol mixtures reveals that the interactions between dissimilar molecules are more outstanding and the rise of alkyl chain in alcohols leads to the weakening of interactions related to the self-association of 2-alkanol and structural effects. These trends are consistent with experimental data on excess molar volumes. (C) 2018 Elsevier B.V. All rights reserved.