摘要
利用约化Wiener指数W_c以及路径数P_2、P_3,研究了饱和烷烃临界参数与分子的拓扑结构的关系,通过建立烷烃临界参数与W_c、P_2、P_3之间的QSPR模型,提出了一种直接从分子的拓扑结构预测烷烃临界参数的简便方法。对72个烷烃临界参数P_c、T_c、V_c的计算,其计算值与实验值的相对平均偏差分别为1.46％、0.71％、1.23％,结果表明W_c、P_2、P_3与烷烃的临界参数具有良好的相关性。
Both the reduced Wiener index We and path unmbers P2, P3 were used to correlate with critical parameter of paraffin. A quantitative structure- property relationship(QSPR)between Wc,P2,P3 and critical prarmeter was established and used to directly estimate critical parameter of paraffin from their topological structures. The results suggested index WC and path numbers P2, P3 was highly correlated with critical parameter of paraffin. The relative average deviation of critical parameter (PC,Tc,Vc)between calculated values and experimental data was 1.46%.0.71% . 1.23% for 72 alkenes. The calculated values were in satisfactory agreement with experimental data.
出处
《湖南理工学院学报（自然科学版）》
CAS
2003年第2期56-58,共3页
Journal of Hunan Institute of Science and Technology(Natural Sciences)
关键词
图论
拓扑指数
临界参数
饱和烷烃
QSPR
graph theory
topological indices
critical parameter
paraffin
QSPR
