Environmental scientists, research chemists, combustion engineers and process chemists can search for data on 9,200 chemical reactions in an expanded database now available from the National Institute of Standards and Technology.
NIST Chemical Kinetics Database Version 6.0 provides bench scientists with fast, easy access to information. For example, in a few minutes, users can examine all available data for many different reactions, compare the rates measured to other reactions or to their own data, generate files for inclusion in a modeling program, or produce literature citations.
The expanded database includes 15 percent more data than Version 5.0, which was released in 1993. The new version covers data available through 1993.
The computerized database is an important tool for modeling combustion systems or chemical processes occurring in the atmosphere. These data are necessary, for example, in predicting the atmospheric lifetimes of chemicals that may impact on the depletion of the Earth's ozone layer.
In addition to assisting environmental and atmospheric studies, the database will be useful to any researchers studying gas phase kinetics. "We're seeing increasing use of the database in chemical vapor deposition and the semiconductor industry," says database developer W. Gary Mallard of the Chemical Kinetics and Thermodynamics Division of NIST's Chemical Science and Technology Laboratory.
The database was compiled from the printed literature by scientists in the NIST Chemical Kinetics Data Center under the direction of W. Gary Mallard. The software provides an option that allows users to graphically display plots of rate constants as a function of temperature. These graphs of data from different sources are useful for identifying discrepancies in experimental measurements.
Chemical Kinetics Database Version 6.0 contains data on 29,200 rate constants and 4,400 compounds. It lists 7,500 literature references. Users can search by reactants, author or reactions. Users also may enter their own data and comments, which are then displayed and graphed with literature data.
The Chemical Kinetics Data Center is one of 22 data centers that make up the National Standard Reference Data System established in 1963. Since 1968, the NIST Standard Reference Data Program has been responsible, under an act of Congress, for coordinating the evaluation of numerical data that describe the chemical and physical properties of well-defined substances.
The new version of the NIST Chemical Kinetics Database is available for $390. Owners of a previous version can update for $150. Hardware requirements for the database are MS-DOS or PC- DOS computer with DOS 2.1 or later version, hard disk with six megabytes free on one drive, 640K memory and a graphics monitor.
To order the Chemical Kinetics Database Version 6.0, contact the Standard Reference Data Program, A320 Physics Building, NIST, Gaithersburg, Md. 20899-0001, (301) 975-2208, fax: (301) 926- 0416, e-mail: SRDATA [at] enh.nist.gov (via Internet).
As a non-regulatory agency of the Commerce Department's Technology Administration, NIST promotes U.S. economic growth by working with industry to develop and apply technology, measurements and standards.