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›› 2005, Vol. 5 ›› Issue (6): 698-702.

• 材料工程专栏 • 上一篇    

离子液体物理化学性质数据库及QSPR分析

孙宁,张锁江,张香平,李增喜   

  1. 中国科学院过程工程研究所
  • 出版日期:2005-12-20 发布日期:2005-12-20

Database and QSPR of Physical Properties of Ionic Liquids

SUN Ning,ZHANG Suo-jiang,ZHANG Xiang-ping,LI Zeng-xi   

  1. Institute of Process Engineering, Chinese Academy of Sciences
  • Online:2005-12-20 Published:2005-12-20

摘要: 收集了1984~2004年文献中报道的有关离子液体物理性质的数据,建立了离子液体物理性质数据库. 数据库共包含600多种离子液体,约3500条数据. 基于这些数据,进行了离子液体定量结构-性质相关性(QSPR)的研究,对两种常见体系(双取代咪唑四氟硼酸盐和双取代咪唑六氟磷酸盐)的熔点进行了关联和预测. 研究结果对离子液体的设计与应用具有指导意义.

关键词: 离子液体, 物理性质, 数据库, QSPR

Abstract: The data of physical properties for ionic liquids in the period from 1984 to 2004 were collected and a database of ionic liquids was established. There are totally around 600 ionic liquids and 3500 data in the database. The quantitative structure-property relationship (QSPR) of the melting points was studied for two common kinds of ionic liquids, disubstituted imidazolium tetrafluoroborate and disubstituted imidazolium hexafluorophosphate. This work is of importance to the design and application of ionic liquids.

Key words: ionic liquid, physical properties, database, QSPR