摘要
将Randic的碳原子支化度(δi)修正为边(C—C单键)支化度(δbj),并在分子拓扑图的邻接矩阵基础上构建环烷烃的边支化度指数(mχb)。用其中的0χb及碳原子数(N)、最大环的元数(nmax)、多环共用碳原子数之和(nG)等参数,与258种环烷烃沸点(Tb)关联,建立的最佳方程为:ln(909-Tb)=6.66111-0.047590χb-0.01679N-0.00739nmax+0.00183nG,R=0.9963。其平均计算误差为4.12K,符合Mihalic等人的R>0.99及小于5K的建模要求。优于Joback基团加和法的估算结果。
Randic＇ carbon atom branch degree （δi） is revised to be edge （C-C single bond） branch degree （δ^b j）. On the basis of molecular topological diagram＇ s adjacency matric, an edge branch index （^m X^b） of cycloalkane has been developed. Correlations among ^0 X^b, the number of carbon atoms（N） , the number of biggest ring＇s member（nmax）, the sum of common carbon atom＇s number of many rings（nc）, etc. and the boiling points（ Tb） of 258 cycloalkanes were examined and the best regression formula was obtained as follows： In（909- Tb） =6.661 11-0.04759^o X^b-0.01679N-0.007 39nmax ＋0.001 83nc,R =0.996 3. The average relative error is 4.12 K, agreeing with the Mihalic＇s standard about constructing model： R 〉 0.99 and the average error less than 5 K. The estimated results are better than those of Joback＇ s group adding method.
出处
《化学工业与工程》
CAS
2005年第5期338-341,392,共5页
Chemical Industry and Engineering
基金
江苏省高校自然科学基金(02KJB150008)
关键词
边支化度
拓扑指数
环烷烃
沸点
定量构效关系
Joback基团加和法
edge branch degree
topological index
cycloalkane
boiling point
quantitative structure-propertyrelationship
Joback＇ s group adding method
