Benchmark Values: Thermochemistry of the Ionic Liquid [C4Py][Cl]
Sergey P. Verevkin A B G , Dzmitry H. Zaitsau A , Vladimir N. Emel’yanenko A , Ricardas V. Ralys A , Christoph Schick B C , Monika Geppert-Rybczyńska D , Saivenkataraman Jayaraman E and Edward J. Maginn FA Department of Physical Chemistry, University of Rostock, 18059 Rostock, Germany.
B Faculty of Interdisciplinary Research, Department of ‘Life, Light and Matter’, University of Rostock, Germany.
C Department of Physics, University of Rostock, Rostock, 18057 Rostock, Germany.
D Institute of Chemistry, University of Silesia, 40-006 Katowice, Poland.
E Sandia National Laboratories, Albuquerque, New Mexico 87185, USA.
F Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN 46556, USA.
G Corresponding author. Email: sergey.verevkin@uni-rostock.de
Australian Journal of Chemistry 65(11) 1487-1490 https://doi.org/10.1071/CH12314
Submitted: 2 July 2012 Accepted: 27 July 2012 Published: 23 August 2012
Abstract
Differential scanning calorimetry (DSC) was used for the determination of the reaction enthalpy of the synthesis of the ionic liquid [C4Py][Cl] from pyridine and butyl chloride. A combination of DSC results with quantum chemical calculations presents an indirect technique to obtain enthalpy of vaporization of [C4Py][Cl]. In order to ascertain this indirect value, we used thermal gravimetric analysis (TGA) to derive enthalpy of vaporization directly from the isothermal mass-loss measurements. This new procedure was additionally validated with molecular dynamics (MD) simulations.
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