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Pure Appl. Chem., 2001, Vol. 73, No. 5, pp. 825-829

Reliable solubility data in the age of computerized chemistry. Why, how, and when?

John Rumble, Jr.*, Angela Y. Lee, Dorothy Blakeslee and Shari Young

National Institute of Standards and Technology, 100 Bureau Drive MS 2310,Gaithersburg, MD 20899-2310, USA

Abstract: Since 1979, the International Union of Pure and Applied Chemistry (IUPAC) Commission V.8 on Solubility Data has published over 70 compilations of evaluated data on the solubility of gases in liquids, liquids in liquids, and solids in liquids. These volumes represent one of the largest collections of chemical property data ever produced and are the result of work of scientists throughout the world. In 1998, IUPAC signed an agreement with the National Institute of Standards and Technology (NIST) to continue the series by replacing the monographs by articles in the Journal of Physical and Chemical Reference Data. Five data compilations have already been published in the Journal, and many more are under way. Recently, IUPAC and NIST have concluded another agreement about computerizing all previously published IUPAC solubility data. In this paper, we describe in detail the computerization of IUPAC solubility data, with some emphasis on harmonizing data published over a long time period. We describe the anticipated query paths that will be supported. We also discuss some of the driving forces for making these and other data resources available over the World Wide Web.