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Studies on the Relationship between Novel Connectivity Index m X and Sm φ or -△Hc φ of Hydrocarbon
Du Xihua
Author NameAffiliation
Du Xihua Department of Chemistry, Xuzhou Education College, Xuzhou 221006 
Abstract:
Atomiccharacteristicvalue(βi) isdefinedas:βi=( ni- 1) mi±hi. Thenovel connectivity index (mX) of atomic characteristic are set up with theβi, andmXbeing defined as0X=∑(βi)0.5,1X=∑(βi·βj)0.5. The0X(1X)values of 72 molecules for 4 series of hydrocarbon are calculated. It is found thatXwas highly correlated with the standard entropies and standard heat of combustion for these compounds. The results show that all the correlation coefficients are larger than 0.99. It has been demonstrate that the method is easy to compute, clear in physical meaning and convenient in applications. A modified jackknife test was performed to validate model robustness.
Key words:  Atomic characteristic value, Connectivity index, Standard entropies, Standard heat of combustion, Correlativity, Robustness
FundProject:
新的价连接性指数与烃标准熵和燃烧热的相关性研究
堵锡华
摘要:
定义原子特征值βi=(ni-1)mi±hi.由βi建构新的价连接性指数mX=∑(βi·βi·βk…)0.5,其中0阶指数0X=∑(βi)0.5,1阶指数1X=∑(βi·βi)0.5.并计算了4个系列72个烃分子的0X、1X值.发现mX与烃的标准熵、标准燃烧热有良好的相关性,相关系数均在0.99以上.并采用Jackknife方法对模型稳健性进行了检验.
关键词:  原子特征值  价连接性指数  标准熵  标准燃烧热  相关性  模型稳健性
DOI:10.1088/1674-0068/14/3/308-314
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