有机化合物物性估算系统软件的开发(Ⅰ)——有机化合物物性的估算

介绍了有机化合物物性估算系统软件的有机物性估算及模型选用,描述了其主要物性的估算模型及输入参数和适用范围。根据当前最新的物性研究成果,系统建立了基础物性数据库,并为大部分物性提供了多种估算模型,以予互相补充。在物性估算过程中,系统将显示出待估算物性的每种估算模型的适用范图、输入参数和估算精度等信息,用户可根据自己的实际情况选择一种或几种模型进行物性估算,迅速得到满意的计算结果。

The development of system software for estimating physical properties of organic compounds (Ⅰ)--The prediction of organic physical properties

This paper introduces the estimation methods of organic physical properties and predictive models selection of the system software for estimating physical properties of organic compounds.And it describes the estimating methods,input parameter and application scopes of the main physical properties.According to the latest research results of physical properties,the system sets up a basic properties database and provides more than one estimation methods for most properties in order to complete each other.In the course of physical property prediction,system demonstrates application range, average calculated deviation,input data,etc.for each method.Users can choose one or several models to carry on physical property estimation according to one's own actual conditions, and receive the satisfactory results.