Application of Factorial Experimental Design and Simplex Methods in the Synthesis of 2-Methyl-2-Pentenal. An Advanced Undergraduate Experiment Involving Chemometrics

The aldolization of propanal was used as an application in students’ laboratory work, both for the study of experimental organic chemistry and for the study and practice of experimental design applied to preparative chemistry. Initially, the analysis was made on a central-composite experimental design. It was possible to locate the optimum values for all the parameters studied. It appears that the NaOH concentration and the stirring rate are significant factors. The search for the optimal concentration of NaOH as well as the optimal stirring speed was carried out using the simplex method according to the three modes of displacement of Simplex. The superposition of three displacements reveals common zones and thus provides the best values of these parameters. This application of practical work in the laboratory is made feasible by conducting a restricted number of experiments or performing experiments over several years. The calculations provide a good method for understanding experimental design and its use in chemistry.