Juan José Baeza-Baeza^1,, Olivia Pini¹, Francisco F. Pérez-Pla², María Celia García-Álvarez-Coque¹

Although Volumetric Analysis is one of the most widely used analytical techniques, there is limited published work on the use of computer software for simulation. In the few reports found in the literature, simplifications are often made for data treatment, due to the complexity of the equilibria involved. This work reports the application of a previously published methodology for calculating the concentration of chemical species, in multi-equilibrium problems, to simulate titration curves which describe the successive changes experienced in the solutions that are titrated. Two examples are solved with the help of the fsolve function in the open source computer programming language OCTAVE, and with the Solver tool in the EXCEL spreadsheet. Given that both the proposed methodology and the two computational platforms are capable of addressing complex systems without the need for simplifications, three important factors related with titrations can be considered: the behavior of the chemical indicator, the concurrence of collateral equilibria that can significantly affect the main titration reaction, and the effect of the ionic strength to explain deviations from ideality.

chemical equilibrium, analytical chemistry, volumetric analysis, ionic strength, multi-equilibria problems, chemometrics