CAJ | 학술논문

近年来分子的物理化学性质与其结构之间的相关性是热门研究领域之一,其中拓扑指数方法越来越受到重视并获得广泛应用. 本文用分子参数,即主原子数(N)、主链主原子数(N')、相对电负性(Xr)和取代参量(P)建立了一个定量预测链烷含氧衍生物沸点的数学模型.337个化合物计算值与相应的文献值都非常吻合,相关系数均大于0.9950,平均绝对误差小于3 ℃,平均相对误差小于1.5 %. 计算结果表明分子参数法的物理意义明确、操作简单,是进行定量构效相关(QSPR)研究的一种简便可行的方法.
근년래분자적물이화학성질여기결구지간적상관성시열문연구영역지일,기중탁복지수방법월래월수도중시병획득엄범응용. 본문용분자삼수,즉주원자수(N)、주련주원자수(N')、상대전부성(Xr)화취대삼량(P)건립료일개정량예측련완함양연생물비점적수학모형.337개화합물계산치여상응적문헌치도비상문합,상관계수균대우0.9950,평균절대오차소우3 ℃,평균상대오차소우1.5 %. 계산결과표명분자삼수법적물리의의명학、조작간단,시진행정량구효상관(QSPR)연구적일충간편가행적방법.
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.