SPECA - A PROGRAM FOR THE CALCULATION OF THERMODYNAMIC-EQUILIBRIUM CONSTANTS FROM SPECTROPHOTOMETRIC DATA

A computer program called SPECA and written in compiled BASIC (Microsoft QuickBasic Ver. 4.5) has been written for the calculation of thermodynamic constants in solution equilibria studies from spectrophotometric measurements. In order to calculate the thermodynamic constants it is necessary to introduce different theories to estimate the activity coefficients of the system involved under investigation. In this version of the program the equations proposed in the models of Debye-Huckel, Specific Interaction Theory (SIT) or the Modified's Bromley Theory can be chosen. To achieve its purpose, the program uses absorbance and activity or free concentration data of one of the components, normally H+, and it is not limited with respect to the number of components that can be studied. Minimization of the error square sum in the absorbance, which can be absolute or relative, is carried out using the Levenberg-Marquardt-Nash algorithm at three different levels: equilibrium constants in the first level, molar absorptivities in the second and interaction coefficients in the third for those systems using the SIT or the Modified Bromley's Theories.