MOLECULAR-STRUCTURE BASED ESTIMATION OF PROPERTIES FOR PROCESS DESIGN

This paper presents an analysis of molecular structure based methods f or estimation of properties from a process/product design point of vie w. Properties are classified as primary (dependent only on the molecul ar structure) and secondary (dependent on the molecular structure and other variables/properties). Estimation methods are classified as ''re ference'' (accurate but computationally expensive) and ''approximate'' (limited application range but computationally simple). Relationships between molecular structures, properties and design have been identif ied and how they can be exploited in process/product design are highli ghted. Finally, a discussion on how the methods for estimation of prop erties can be coupled to current and future integrated approaches to p rocess/product design, is presented.