The NIST Chemistry WebBook (http://webbook.nist.gov) is an Internet site that provides access to chemical and physical property data both from NIST and other sources. The site was established in 1996 and has grown to encompass a wide variety of thermochemical, ion energetics, solubility, and spectroscopic data. The thermochemical data available include enthalpies of formation, enthalpies of phase transitions, and heat capacities. Thermochemical properties of many reactions that support enthalpy of formation values are provided. Automated tools are used to check data prior to its inclusion in the web site. Most of the collections in the site provide extensive coverage of the literature in their field and include relevant metadata such as the experiment type or important auxiliary data. These features make the site an excellent tool for data evaluation. A major goal of the project was to provide convenient access to all types of chemical data. Several challenges were encountered in the development of systems and conventions for concisely and accurately displaying chemical data on the Internet. The next phase of the evolution of the site will be the addition of tools to aid researchers in getting data from the site. Data from the site have found applications in industrial, research, and educational settings. Usage patterns for the site will be discussed.

Gas chromatographic retention indices were evaluated for 505 frequently reported plant essential oil components using a large retention index database. Retention data are presented for three types of commonly used stationary phases: dimethyl silicone (nonpolar), dimethyl silicone with 5% phenyl groups (slightly polar), and polyethylene glycol (polar) stationary phases. The evaluations are based on the treatment of multiple measurements with the number of data records ranging from about 5 to 800 per compound. Data analysis was limited to temperature programmed conditions. The data reported include the average and median values of retention index with standard deviations and confidence intervals. V

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We have constructed a group contribution method for estimating Kováts retention indices by using observed data from a set of diverse organic compounds. Our database contains observed retention indices for over 35,000 different molecules. These were measured on capillary or packed columns with polar and nonpolar (or slightly polar) stationary phases under isothermal or nonisothermal conditions. We neglected any dependence of index values on these factors by averaging observations. Using 84 groups, we determined two sets of increment values, one for nonpolar and the other for polar column data. For nonpolar column data, the median absolute prediction error was 46 (3.2%). For data on polar columns, the median absolute error was 65 (3.9%). While accuracy is insufficient for identification based solely on retention, it is suitable for the rejection of certain classes of false identifications made by gas chromatography/mass spectrometry.

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