Development And Application With Molecular Connectivity Index Sofware

This paper adopted the topological index of molecular connectivity index method as research means, chemical and computer science related knowledge were applied, With advanced programming language Delphi and relational database Access as a platform, the software,which can calculate molecular connectivity and estimate physicochemical property were developed,had never been reported in the domestic literature.The molecular connectivity index calculation software described in this paper has the characteristics of the intelligent from the input to the output. The new input method of the software is based on graphical molecular parts, namely the parts of the molecular were set up by the mouse with the intelligent tips throughout this process. In addition, the input process of the software contains a concept of combination groups. The input of the ring structure block was realized. It was greatly simplified for the input process of complex molecular structure.The computer processing principles of the software for molecular connectivity index adopted a new graphics recognition technology, using the related principles of adjacency list directly convert molecular building results to molecular adjacency matrix and according to a shortest path algorithm named Dijkstra convert molecular adjacency matrix to molecular distance matrix.The basic function of the software can calculate 0 to 7 bands of all kinds of molecular connectivity index. The software can calculate some kinds of vertex valence for molecular connectivity index, building polymer molecule, three-dimensional structure molecule and calculate MCI for them, also can build surfactant molecule and ionic liquid molecule. In addition, it can estimate physicochemical property and has an instructional effect on industrial application.In addition, solvent molecules connectivity index were accurately calculated by the molecular connectivity index calculation software. An independently developed multivariate linear regression software regressed solubility parameter, cohesion and molar volume about solvent molecules. The result of regression was molecular connectivity index for all kinds of solvent molecules has good correlation with their molar volume, the correlation with0Xv especially well, three patameter eqution of complex correlation coefficient R reach 0.9711.At the same time, we adopted the indirectly method of estimated solubility parameter of hydrocarbons,ethers and esters by calculating the results of regressing the cohesive energy and molar volume of the solvent molecules.lt shows that relative error between experimental value and estimating value respectively achieved 95%,90%,85%. Above all, the results of estimating solubility parameter were well.