(697e) Combined Property Clustering and GC+ Techniques for Process and Product Design

Traditionally process design and molecular design have been treated as two separate problems, with little or no feedback between the two approaches. Introduction of the property integration framework has allowed for simultaneous representation of processes and products and established a link between molecular and process design from a properties perspective. Utilizing this methodology enables identification of the desired properties by targeting the optimum process performance without committing to any components. The identified property targets can then be used as inputs for solving a molecular design problem. Earlier works have extended the property integration framework to include group contribution methods (GCM) for solving the molecular design problem. Yet, there are situations when the property contributions of some of the molecular groups of interest are not available in literature. Recently, techniques have been developed to create such missing groups and their contributions through a set of zero order and first order connectivity indices (GC+ approach). In this contribution, a methodology has been introduced to combine property clustering techniques and GC+ approach to enable simultaneous consideration of process performance requirements and molecular property constraints. The advantage of this method is we are not limited to the molecular groups whose GC properties are known. For the design of simple monofunctional molecules, a modified visual approach has been used where as for the design of more complicated structures and /or for treating more than three properties at a time, an algebraic method has been used. The algebraic method has been made more powerful by including the property contributions from third order groups and by developing guidelines for its use in complicated designs like fused ring compounds. This contribution will illustrate the developed methods and highlight their use through a case study.