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Group contribution-based property estimation methods: advances and perspectives
Current Opinion in Chemical Engineering ( IF 6.6 ) Pub Date : 2019-05-31 , DOI: 10.1016/j.coche.2019.04.007
Rafiqul Gani

This perspective paper gives a brief overview on the state of the art in group-contribution-based property estimation methods and their further development and use. These are simple methods, easy to use, have some predictive capabilities and are usually considered pragmatic engineering methods developed through representation of molecular structural information, analysis of available property data, and estimations of group contribution terms in the property model functions. The form of representation of molecular structures through functional groups, also known as descriptors, gives these methods a predictive quality in terms of the range of molecular structures that can be handled. The predictive capability depends on the property data used to estimate the group contribution parameters, their extrapolation limits, and the chemical systems. Methods based on the group contribution approach have been developed for a wide range of properties and are used routinely whenever measured data for properties are not available. This perspective paper also gives some background information on group contribution-based property estimation methods and a discussion on perspectives in terms of current issues and future challenges for this type of property estimation methods.



中文翻译:

基于群体贡献的财产估计方法:进步与展望

本观点文章简要概述了基于组贡献的属性估计方法的最新发展及其进一步的开发和使用。这些是简单的方法,易于使用,具有一定的预测能力,通常被认为是通过表示分子结构信息,分析可用的属性数据以及对属性模型函数中的基团贡献项进行估算而开发的实用工程方法。通过官能团表示分子结构的形式(也称为描述符)使这些方法具有可以处理的分子结构范围的预测质量。预测能力取决于用于估计基团贡献参数,其外推极限和化学系统的属性数据。已经开发了基于群体贡献方法的方法,适用于各种特性,并且在无法获得特性的测量数据时会常规使用这些方法。该观点文件还提供了有关基于群体贡献的财产估算方法的一些背景信息,并就此类财产估算方法的当前问题和未来挑战方面的观点进行了讨论。

更新日期:2019-05-31
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