COMPUTER METHOD FOR THE CALCULATION OF ENTHALPY CHANGES FOR ION ASSOCIATION IN SOLUTION FROM CALORIMETRIC DATA

A general method for the determination of enthalpy changes in solution for systems containing an unlimited number of components, that can give rise to mononuclear, polynuclear, protonated, hydroxo and mixed species was set up. A computer program, DOEC, able to elaborate data on a calorimetric titration such as concentrations, changes to the mole number of the various species, solution ionic strength and reaction enthalpy was written. The program can also correct the ionic strength changes, that can occur during a titration. Thanks to the analogy of the mathematical expressions, the program can also be used for the treatment of spectrophotometric data. © 1979.