Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodyndric properties such as the stand...Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodyndric properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for these alkanes were also correlated with these topological and information indices. It is found that the thermodynamic properties calculated for both gaseous and liquid states of the 85 alkanes are in excellent agreement with the experimental values through the regression analysis.展开更多
文摘Two topological information indices were constructed based on Randic and Wiener indices, and the values of topological information indices for 85 alkanes were calculated. The thermodyndric properties such as the standard enthalpies of formation, the standard entropies and the standard free energies of formation for these alkanes were also correlated with these topological and information indices. It is found that the thermodynamic properties calculated for both gaseous and liquid states of the 85 alkanes are in excellent agreement with the experimental values through the regression analysis.
