【摘要】 在分子图邻接矩阵的基础上提出了一个新的连接性指数mX,mX与烷烃的标准熵、原子化焓、标准生成焓、汽化焓、标准生成吉布斯自由能具有良好的线性关系,相关系数均在0·99以上。结果表明,该模型简单、实用、可靠,而且物理意义明确,对有机物有较高的结构区分能力。对157种烷烃的计算结果表明,热力学性质的计算值和实验值的平均相对误差不超过0·77%。更多还原

【Abstract】 A novel connectivity indexes ~mX based on the adjacency matrix was derived in this paper. It is found ~mX highly correlated with the standard entropies,the atomization enthalpies and the standard formative enthalpies, the vaporization enthalpies and the standard Gibbs free energies of alkanes. That all the correlation coefficients are larger than 0.99. The results showed that the model had the advantages of principle simple,method practicality and results credibility. The index, which was very easy to calculate, is clear in physical meaning and also had good discrimination between isomer of organic compounds. The calculated results showed that the calculated thermodynamic properties of 157 alkanes were in good agreement with their experimental data,with average relative error ≤0.77%.更多还原