Estimation of Enthalpy of Formation Using Benson’s Group Addition and Functional Group Correction
作者机构：Henan Engineering Research Center of Industrial Circulating Water TreatmentHenan Joint International Research Laboratory of Environmental Pollution Control MaterialsHenan UniversityKaifeng475004P.R.China Science and Technology on Aerospace Chemical Power LaboratoryHubei Institute of Aerospace ChemotechnologyXiangyang441003P.R.China Laboratory&Equipment Managements ServiceDalian University of TechnologyDalian116024P.R.China
出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)
年 卷 期：2023年第39卷第2期
页 面：296-304页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学]
基 金：Open Research Fund Program of Science and Technology on Aerospace Chemical Power Laboratory,China(No.120201B01) National Natural Science Foundation of China(Nos.21875061,21975066)
主 题：Enthalpy of formation Group contribution method Benson’s group Multiple linear regression Partial least square
摘 要：The enthalpies of formation of solid organic compounds containing carbon,nitrogen,oxygen,and hydrogen were estimated using two suggested descriptor sets,separately,by machine learning *** two descriptor sets are both composed of descriptors of Benson’s groups and corrected *** main differences between them are that one is generated based on atoms and the other is based on *** in-house program was specially written in Java to extract all the descriptors with a function to ensure that each atom(or bond)of a molecule is represented by Benson’s groups once for an atom-based(or bond-based)descriptor *** linear regression and partial least squares were used,separately,to build models to predict the enthalpy of formation for two descriptor *** combination of the models constructed by two descriptor sets based on the atoms and the bonds achieved the best-predicted results in this paper,and the corresponding results of the test set are better than that in the literature,from which the original data were ***,a small data set of fluorinated molecules was collected,and satisfactory results were also obtained for these molecules containing fluorine with the assistance of the former data set.
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