不饱和烃类化合物溶解度(-lg S_w)的QSPR研究  被引量:2

QSPR Study on Solubility (-lg S_w) of Unsaturated Hydrocarbons

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作  者:李建凤[1] 廖立敏[1,2] LI Jian-feng;LIAO Li-min(College of Chemistry and Chemical Engineering,Neijiang Normal University,Neijiang 641100,China;Key Laboratory of Fruit Waste Treatment and Resource Recycling,Neijiang 641100,China)

机构地区:[1]内江师范学院化学化工学院,中国内江641100 [2]四川省高等学校“果类废弃物资源化”重点实验室,中国内江641100

出  处:《湖南师范大学自然科学学报》2020年第1期68-74,共7页Journal of Natural Science of Hunan Normal University

基  金:四川省教育厅科研项目(18ZB0323)

摘  要:将化合物中不同类型非氢原子参数化,建立非氢原子之间的关系,进而构建出新的结构描述符。对部分不饱和烃类化合物进行结构参数化表征,运用多元线性回归(MLR)和偏最小二乘回归(PLS)两种方法建立了化合物结构与溶解度(-lg Sw)之间的关系模型。两模型的相关系数(R)分别为0.9596和0.9310,交叉检验的相关系数(RCV)分别为0.9470和0.9192。模型拟合效果良好、稳定性强,可以用于不饱和烃类化合物溶解度(-lg Sw)的预测,对不饱和烃类化合物结构与性质的关系研究具有一定的参考价值。In this work, different types of nonhydrogen atoms in chemical compounds were parameterized, correlations among them were established, and then new structure descriptors were constructed. After that, these descriptors were applied to characterize unsaturated hydrocarbons. The relationship between the molecular structure and solubility(-lg Sw) was established by multiple linear regression(MLR) and partial least squares regression(PLS) methods. The correlation coefficient(R) of the two models was 0.959 6 and 0.931 0, respectively. Their correlation coefficient(RCV) of the cross-test was 0.947 0 and 0.919 2, respectively. Our model with excellent fitting capacity and strong stability can be used in the prediction of solubility(-lg Sw) for other unsaturated hydrocarbons.

关 键 词:不饱和烃 溶解度(-lg S_w) 结构表征 模拟预测 

分 类 号:O622.1[理学—有机化学]

 

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