原子与分子物理学报2009，Vol.26Issue(2)：235-244,10.
链烷含氧衍生物的沸点和分子参数的QSPR研究
QSPR studies on boiling points and molecular parameters of alkane oxo-derivatives
摘要
Abstract
Correlation studies on the structures and physico-chemical properties of molecules is one of the popular research fields in recent years. Topological index method is getting more and more significant and useful among these researches. A quantitative mathematics model for estimating boiling points of alkane Oxo-derivatives was established by using molecule parameters such as main atomic numbers (N), main atomic numbers on the backbone chain (N′), relative electrogrativity (Xr), substituting parameter (P) in this paper. The predicted values were in good agreement with those of the literature. All the correlation coefficients R were more than 0.9950, the average absolute deviation was smaller than 3℃, and the mean relative error was smaller than 1.5% for 377 compounds.The calculated results indicated that this method was simple and valid for QSPR studies with advantages of easy computation and clear physical significance.关键词
链烷含氧衍生物/物理化学性质/分子参数/QSPRKey words
alkane oxo-derivatives/physico-chemical property/molecule parameter/QSPR分类
数理科学引用本文复制引用
李良超,梁孝锡,向晨,方宵..链烷含氧衍生物的沸点和分子参数的QSPR研究[J].原子与分子物理学报,2009,26(2):235-244,10.基金项目
浙江省属高校材料化学与物理重中之重"学科、浙江师范大学引进人才基金资助(KYJ03Y02023) （KYJ03Y02023）
