一种新的连接性指数及其逆指数与烷烃、脂肪醛酮沸点的定量关系

QSPR Models of Boiling Points of Alkanes and Aliphatic Aldekydes, Alkanones with a Novel Connectivity Index and Its Converse Index

依据有机物系统命名法原则和成键原子结构特征,定义原子的染色序数(fi),它对烷烃及其衍生物分子中非氢原子实现惟一性表征.在分子图的邻接矩阵基础上由fi建构新的连接性指数(mQ)及其逆指数(mQ ).85种链烷烃的沸点(Tb)与其中的0Q,1Q 及碳原子的最大支化度(δmax)的回归方程为:ln(714-Tb)=-0.14720Q-0.00411Q +0.0089δmax+6.5164,R=0.9989;72种脂肪族醛酮的Tb与1Q,1Q 及δmax的三元方程为:ln(693-Tb)=-0.22671Q-0.00671Q +0.0301δmax+6.1425,R=0.9990.这157种有机物的Tb与0Q ,1Q 及δmax的QSPR模型为:ln(690-Tb)=-0.03200Q +0.00051Q +0.0195δmax+6.1590,R=0.9976.结果表明,所建指数具有良好的结构选择性和性质相关性,计算方法简单,结果准确.

An atomic colouring number (fi) defined on the basis of the systematic nomenclature principle of organic compounds and the structure characteristics of bonding atoms has excellent selectivity for nonhydrogen atoms in alkanes and alkyl derivative molecules. On the basis of adjacency matrix, two novel connectivity indexes (mQ and its converse index mQ) are constructed from fi. The boiling points (Tb, K) of 85 alkanes can be expressed by means of 0Q, 1Qand δmax (the largest point valence of carbon atom): ln(714-Tb)=-0.14720Q-0.00411Q+0.0089δmax+6.5164, R=0.998 9; A satisfactory function for 72 aliphatic aldehydes and alkanones is established, i.e.: ln(693-Tb)=-0.22671Q-0.00671Q+0.0301δmax+6.1425, R=0.999 0. The boiling points for above mentioned 157 organic compounds are expressed as: ln(690-Tb)=-0.0320 0Q+ 0.00051Q+0.0195δmax+6.1590, R=0.997 6. Their correlativities are more ideal than those by the literature methods. It is concluded that the indices bear good structure selectivity and property relativity. For this new method the calculation is convenient and the result is accurate. 