Modified computer assisted molecular structure construction for coal and crude derived compounds

Abstract

The merits and demerits in the practical application of the program ‘Computer assisted molecular structure construction (CAMSC) for coal derived compounds’ are shown. A few modifications that reduce the average execution time of the computer and avoid unusual aromatic/aliphatic combinations are suggested. Further, it is extended to construct the molecular structures of tetrahydroacenaphthenes and their derivatives by including more functional groups. The ease and simplicity of the method is compared with other statistical and manual methods. The method is applied to construct the average molecular structures of light cycle oil derived from Bombay High crude and asphaltene fraction of a coal.