摘要
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.
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.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第5期440-445,共6页
Acta Physico-Chimica Sinica
关键词
信息拓扑指数
热力学性质
烷烃
Topological information index, Thermodynamic property, Alkane