摘要
通过对40余种硫醇/硫醚分子的拓扑结构特点的研究,定义了一种拓扑指数X,并运用回归分析方法研究了硫醇/硫醚的气态标准生成热Hf,298°、气态标准熵S298°、气态标准生成自由能Gf,298°、沸点TBP等多种物理化学性质与拓扑指数X的相关性,建立了定量结构-性质相关(QSPR)模型.结果表明,所建立的QSPR模型方程具有良好的稳定性和预测能力,较好地揭示了这些物理化学性质的变化规律.
A topological index X was proposed by studying the topological structural characteristics of more than 40 classes of mercaptan/thioether.The correlation relationships between X and some properties of mercaptan/thioether,such as thermodynamic functions（Hf（g）,S（g） and Gf（g）） and boiling point（BP） had been studied by regression analysis,and quantitative structure-property relationship（QSPR） models were built.The results show that the QSPR models had high internal stability and predictive ability.
出处
《天津师范大学学报（自然科学版）》
CAS
北大核心
2010年第3期58-63,共6页
Journal of Tianjin Normal University：Natural Science Edition
基金
天津师范大学青年(教育)基金资助项目(52LJ81)
