Development Of A Chemical Property Database System

The development and theoretical studies of chemical physical properties databasesystem has a larger value, it is not only independent of user-oriented, can also beembedded to the chemical process simulation software. In chemical production,engineering design, process simulation, scientific research, technology developmentwork requires a large number of accurate, reliable chemical data. Using the traditionalmanual queries and computational methods can not meet the project needs, chemicalproperty database software provides a powerful automation tool to engage in theprocess design and development, and guide the production and managementapplications. Currently, the development system of the domestic chemical database isnot perfect, scientific research institutions and developers are less, there are some gapsin comparison with abroad. Therefore, developing a chemical property databasesoftware which contains large authoritative, comprehensive physical property data andsome authoritative and comprehensive physical property estimation methods is verynecessary, the chemical property database system has convenient data management andproperty estimation function.The paper describes the background of chemical property database system, thecurrent development of domestic and foreign chemical property database system, andthe source of the chemical property data. Comprehensive analysis of the principle andapplication of chemical property estimation methods, the corresponding state law, thegroup contribution method, artificial Neural Networks, quantitative structure propertyrelationship (QSPR)method and other methods were analyzed, and point out that thescope of application, advantages, disadvantages and limitations of these methods. Mostof the property estimation methods are the group contribution method and thecorresponding state law. These methods have high accuracy and wide range ofapplication. The base property estimation methods include not only the earlierproposed method, such as Lydersen method, Joback method,CG(Constaninous-Gani)method, but also include some recently proposed methods,such as elements and chemical bonds method, the Position Group Contribution Method.As the groups divided and the different impact factors, they are different in theestimation accuracy and application range. Paper also describes the development of the Fortran programming language and Visual C++programming languages, as well asboth application of hybrid technology. According to the characteristics of the chemicalproperty database and the demands for systems analysis, determines the systemimplementation. The system mainly consists of data management, estimation of baseproperties, estimation of thermodynamic properties. This system is developed underthe Windows XP operating system, the Visual Studio2008as development platform,using the Fortran and Visual C++mixed programming technique. This databaseincludes29770substances (mainly organic) and52base properties and115estimationmethods.The software is specific and strong, easy to manage, high access efficiency. Usercan select different search methods to find property data from system database anduser database by property data management function, they can also add, modify, deletethe property data of user database. User can choose different estimation method toestimate the physical property data under different conditions. Developing a chemicalproperty database system software with quick query, accurate estimation, friendlyinterface, simple operation, good portability. Which makes the chemical data queryand estimation more convenient and accurate, it saves the working hours of scientificresearch personnel and improves the efficiency of chemical production and scientificresearch.