Abstract
The presented article is devoted to thermodynamic calculations of the N-methyl-D-glucosimine reversible formation reaction, an intermediate product for N-methyl-D-glucosamine synthesis, which is widely used in pharmaceutical practice as a ballast or counterion that improves the bioavailability of the main active substance. N-methyl-D-glucosimine is synthesized as a result of the interaction of D-glucose with methylamine in organic solvents, the reaction is reversible, and the yield of the target product depends entirely on the reaction conditions. The use of thermodynamic calculations makes it possible to evaluate the influence of the chemical process conditions on the yield of target products, which in turn contributes to a deeper understanding of the chemical reactions mechanisms. In chemical equilibrium, direct and reverse reactions proceed at equal rates, while the concentrations of products and reagents remain constant. When the reaction proceeds in a closed system, after a certain time, a state of equilibrium occurs, while the reaction does not proceed with a complete transformation of the reagents. This article presents the results of thermodynamic calculations of the reaction for the synthesis of N-methyl-D-glucosimine by the Van Kravlen – Cheremnov method. The Gibbs energy, equilibrium constants, and D-glucose conversion were calculated as activity function of reacting substances. It was shown that an increase in the temperature of the reaction mixture from 20 to 160 °C promotes an increase in the conversion of D-glucose from 3 to 32%, and therefore it is possible to recommend carrying out this reaction at elevated temperatures.
Highlights
Для расчета константы равновесия использовался третий закон термодинамики в приложении к обратимым химическим реакциям (2): Gто обр=−RT×ln(Ka)
The presented article is devoted to thermodynamic calculations of the N-methyl-Dglucosimine reversible formation reaction
which is widely used in pharmaceutical practice as a ballast or counterion that improves the bioavailability
Summary
Для расчета константы равновесия использовался третий закон термодинамики в приложении к обратимым химическим реакциям (2): Gто обр=−RT×ln(Ka). В то время как второй закон термодинамики управляет эволюцией состояния внутри системы при заданных взаимодействиях между системой и окружающей средой. Комбинированный закон термодинамики представляет собой интеграцию внешних и внутренних переменных системы и, очевидно, включает как равновесные, так и неравновесные состояния системы [2], хотя Гиббс сосредоточился на применении комбинированного закона к состояниям равновесия в своей работе [1]. В представленной статье приводятся результаты термодинамических расчетов реакции синтеза N-метил-D-глюкозимина методом Ван-Кравлена–Черемнова.
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