ESTIMATION OF THERMODYNAMIC AND PHYSICAL-PROPERTIES OF ACYCLIC HYDROCARBONS USING THE ABC APPROACH AND CONJUGATION OPERATORS

Fast and reliable estimation of thermodynamic and physical properties of organic compounds is essential for the analysis and design of chemical processing systems. The ABC approach is based on the contributions of Atoms and Bonds in the properties of Conjugate forms of a molecular structure. In this article, the principles of this approach are applied to the estimation of thermodynamic and physical properties of hydrocarbons. Standard enthalpy of formation, standard entropy, normal boiling point, standard enthalpy of vaporization, critical pressure, critical temperature, and critical volume are estimated. Compared to a group-contribution approach, the ABC technique is more accurate, and it involves the same or substantially smaller number of parameters.