用分子结构描述符预测伯胺、仲胺和叔胺的正常沸点

S. Saaidpour, Asrin Bahmani, A. Rostami
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引用次数: 5

摘要

本文首先建立了用于估算液态胺正常沸点的定量构效关系(QSPR)模型。采用基于QSPR研究的多元线性回归预测了伯胺、仲胺和叔胺的沸点。采用半经验方法AM1对所有胺的几何形状进行优化,并用于计算不同类型的分子描述符。使用molecular Modeling Pro plus软件计算结构的分子描述符。采用逐步回归方法选择相关描述符。使用Molegro Data modeler (MDM)开发的线性模型允许使用摩尔质量(MM), Hansen色散力(DF),摩尔折射率(MR)和氢键(HB)(1◦和2◦胺)描述符准确估计胺的沸点。在描述符中编码的信息允许根据分子间相互作用对沸点进行解释。采用多元线性回归(MLR)建立了1◦、2◦和3◦胺的4变量和3变量线性模型,其均方根误差分别为15.92 K、9.89 K和15.76 K,具有较高的精度,相关系数分别为0.96、0.98和0.96。通过统计验证和适用域(AD)对QSPR模型的预测能力和稳健性进行了表征。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Prediction the Normal Boiling Points of Primary, Secondary and Tertiary Liquid Amines from their Molecular Structure Descriptors
In this article, at first, a quantitative structure–property relationship (QSPR) model for estimation of the normal boiling point of liquid amines is developed. QSPR study based multiple linear regression was applied to predict the boiling points of primary, secondary and tertiary amines. The geometry of all amines was optimized by the semi-empirical method AM1 and used to calculate different types of molecular descriptors. The molecular descriptors of structures were calculated using Molecular Modeling Pro plus software. Stepwise regression was used for selection of relevance descriptors. The linear models developed with Molegro Data Modeller (MDM) allow accurate estimate of the boiling points of amines using molar mass (MM), Hansen dispersion forces (DF), molar refractivity (MR) and hydrogen bonding (HB) (1◦ and 2◦ amines) descriptors. The information encoded in the descriptors allows an interpretation of the boiling point studied based on the intermolecular interactions. Multiple linear regression (MLR) was used to develop three linear models for 1◦ , 2◦ and 3◦ amines containing four and three variables with a high precision root mean squares error, 15.92 K, 9.89 K and 15.76 K and a good correlation with the squared correlation coefficient 0.96, 0.98 and 0.96, respectively. The predictive power and robustness of the QSPR models were characterized by the statistical validation and applicability domain (AD).
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