Composing homologous series on demand

IF 2.8 3区工程技术 Q3 CHEMISTRY, PHYSICAL Fluid Phase Equilibria Pub Date : 2024-05-25 DOI:10.1016/j.fluid.2024.114142

Vladimir Diky, Ala Bazyleva, Andrei Kazakov, Angela Li

引用次数: 0

Abstract

Homologous series (or compound series with repeated incremental structural changes) are frequently used for analysis and prediction of properties of chemical substances. They are usually constructed by adding CH₂ or other functional groups to the parent molecule and form one-dimensional spaces where the molecule or substance properties are a function of one variable, the number of added groups. Analysis of the property changes in such a series can help to identify anomalies. Interpolation and limited extrapolation can also be used for property prediction. A simple method is proposed for an automated generation of such series. It shows all possible changes in molecular structure leading to the construction of series within a given collection of compounds, including non-intuitive combinations of changes. The series constructed using this algorithm may include sets of isomers, the properties of which are expected to be similar, thus increasing the coverage in sparsely populated collections of chemical compounds.

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按需组成同系列

同系物（或结构重复增量变化的化合物系列）常用于分析和预测化学物质的性质。它们通常是通过在母体分子中添加 CH2 或其他官能团而构建的，并形成一维空间，其中分子或物质的性质是一个变量（添加的官能团数量）的函数。分析此类系列中的性质变化有助于发现异常。内插法和有限外推法也可用于性质预测。本文提出了一种自动生成此类序列的简单方法。该方法可显示分子结构中所有可能的变化，从而在给定的化合物集合中构建系列，包括非直观的变化组合。使用该算法构建的系列可能包括同分异构体组，这些同分异构体的性质预计是相似的，从而增加了稀少化合物集合的覆盖范围。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Fluid Phase Equilibria 工程技术-工程：化工

CiteScore

5.30

自引率

15.40%

发文量

223

审稿时长

53 days

期刊介绍： Fluid Phase Equilibria publishes high-quality papers dealing with experimental, theoretical, and applied research related to equilibrium and transport properties of fluids, solids, and interfaces. Subjects of interest include physical/phase and chemical equilibria; equilibrium and nonequilibrium thermophysical properties; fundamental thermodynamic relations; and stability. The systems central to the journal include pure substances and mixtures of organic and inorganic materials, including polymers, biochemicals, and surfactants with sufficient characterization of composition and purity for the results to be reproduced. Alloys are of interest only when thermodynamic studies are included, purely material studies will not be considered. In all cases, authors are expected to provide physical or chemical interpretations of the results. Experimental research can include measurements under all conditions of temperature, pressure, and composition, including critical and supercritical. Measurements are to be associated with systems and conditions of fundamental or applied interest, and may not be only a collection of routine data, such as physical property or solubility measurements at limited pressures and temperatures close to ambient, or surfactant studies focussed strictly on micellisation or micelle structure. Papers reporting common data must be accompanied by new physical insights and/or contemporary or new theory or techniques.