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QCMP169. KNPROG: First-Order Rate-Constant Calculation
by D. T. Stoelting, H. R. Pinnick, L. J. Tilly and V. J. Shiner, Department of Chemistry, Indiana University, Bloomington, Indiana 47405 KNPROG can use conductometric, spectrophotometric and polarimetric kinetic data and any kinetic data directly proportional to concentration to calculate first-order rate constants. It uses a nonlinear, doubly weighted Lagrange multiplier least-squares curve-fitting routine to adjust the parameters of the first-order equation. Those parameters of KNPROG are the reading or concentration of acid at infinite time, and the rate constant. If the user specifies that the rate constant is the only parameter, point-by-point rates are calculated and then plotted, but the plot is deceptive, since the beginning point-by-point rates are not as accurate as the later ones due to the difference in the accuracy of the times. The theory of the statistical technique for adjusting more than one parameter and a detailed description of an old version of KNPROG are to be found in the thesis of H. R. Pinnick, Indiana University. The authors would like to acknowledge contributions to work related to this system by B. L. Murr, W. E. Buddenbaum, F. P. Wilgis and M. W. Ensinger while they were at Indiana University. Lines of Code: 2151 FORTRAN 77 (Microsoft) |