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SYSTEMS &

DATA HANDLING

Thermo Data on the Web
Thermodynamic databases were once piles
of books but are now accessible online.
Stephen R. Heller

E
ven if you passed physical chemistry design systems to minimize heat losses. Institute of Chemical Engineers. With
as an undergraduate, you may well They also help in the design of distilla- funding from the chemical industry,
have struggled with obtaining data tion columns. In these times, when every- DIPPR has undertaken 7 major projects
such as Gibbs free energy, entropy, and one is cost-sensitive, good thermo data will over the past 2 decades, and one of them,
enthalpy for thermodynamic equations. improve both the quality of production a database of 1743 chemicals, has become
For years, those who needed these values and the quality of the product, leading to the industry standard for the physical prop-
had no choice but to look them up in better profit margins. erties of pure components.
one of the numerous chemical data hand-
books. Today, there is a better place to find
thermodynamic data: the Web. Dozens of
sources of thermo data are available on the
Web. The University of Illinois at Chica-
go has an excellent webpage with links to
over 100 data and property calculation
websites (http://tigger.uic.edu/~mansoori/
Thermodynamic.Data.and.Property_html ).
This article will cover just a few of the
Figure 1. NIST WebBook Antoine equation data for benzoic acid. (Courtesy of NIST.)
major sites, both free and paid, that are
now available. These sites include the NIST
Chemistry WebBook (http://webbook.nist. NIST Chemistry WebBook The DIPPR database consists of exper-
gov), DIPPR (www.aiche.org/dippr), The Chemistry WebBook is by far the most imental data, estimated values where neces-
DECHEMA (www.dechema.de/f-infsys-e. used source of thermodynamics data. At sary, temperature-dependent correlation
htm), and FIZ-Berlin Infotherm (www. present, all the information in the coefficients, references, notes, quality codes,
fiz-chemie.de/infotherm/servlet/infothermSearch). WebBook is free, which, in addition to the and other information required for proper
According to the National Institute of high quality of the evaluated data, is prob- use of the DIPPR database in computer-
Standards and Technology (NIST), usage ably the major reason for its high and wide- accessible form, together with software for
of the WebBook database and search system spread use. It contains data on over 48,000 searching, accessing, and using the data
exceeds 20,000 users per week, with over chemicals, including thermochemical data and accompanying information.
600,000 different IP addresses per year for more than 7000 organic and small inor- The database also includes source data
accessing just the WebBook. Although the ganic compounds, such as enthalpy of values and references, data quality codes,
WebBook covers a wide variety of subjects, formation, enthalpy of combustion, heat and background information, such as
its core is thermochemical and thermo- capacity, entropy, phase transition enthalpies molecular structure, synonyms, hazard
physical data. and temperatures, and vapor pressure. In properties, miscellaneous properties, notes,
What are people doing with this infor- addition, there are reaction thermochem- and explanations. It now contains data for
mation? In the chemical process industry, istry data for over 8000 reactions on 29 fixed-value properties and 15 temper-
it would be difficult to build an efficient enthalpy of reaction and free energy of ature-dependent properties. When the
and cost-effective plant for producing a reaction. project is completed, data for approxi-
chemical without good, high-quality ther- The WebBook has numerous easy-to- mately 1811 industrially important
mophysical and thermochemical proper- use search capabilities, including chemical compounds will be included. As far as
ties. In the field of petroleum and bulk name, formula, molecular weight, CAS possible, values of all these properties are
chemicals, where profit margins are slim, Registry Number, author, structure, entered for each chemical. If experimen-
good data can be the difference between substructure, and reaction. tal data are not available, values are esti-
a well-run, profitable operation and one
in the red. This information is needed for DIPPR K E Y T E R M S : data handling, materials/
scale-up testing of large batches of chem- The Design Institute for Physical Proper- nanotech
icals. Thermodynamics data are used to ties (DIPPR) is a part of the American

©2004 AMERICAN CHEMICAL SOCIETY APRIL 2004 TODAY’S CHEMIST AT WORK 17

transport and surface properties.byu. trans- DETHERM database and search system. of charge. the following properties: phase equilibri.) 18 TODAY’S CHEMIST AT WORK APRIL 2004 www. The integration of the data. This policy is somewhere the design of apparatus and chemical The high-quality Infotherm database between the search policy for the NIST production facilities. phase equilibria.) mated when possible. the Infotherm database of FIZ Chemie Berlin and cover the period DECHEMA the thermophysical properties of substances from 1985 until the present. (Courtesy of DECHEMA. It is also 80. and acoustic and optical properties. information. If you are a The last database and search system to be piece of data may be accessed via the chem- student or employee of an educational described here is the Infotherm system ical name. 23. go to http:// mation Centre (Fachinformationszentrum originate from journal articles. handbooks. calorific prop- The DETHERM database provides the Internet to meet their information erties. 90. Some 150. release in late 2003 contained more than computer network (www. dippr.cas. allowing both human users and tion on the thermophysical properties of it scientific and technical society based in computers to read and understand the 6300 pure chemical compounds and Frankfurt/Main. These data are indispensable for XML technology. surface tensions. phase equilibria. Each Young University (BYU). FIZ Chemie Berlin).org . (XML). By making Infotherm avail.SYSTEMS & DATA HANDLING Figure 2. ther. Temperature. which are available at no cost. vapor pressures.000 mixtures. or CAS Registry Number. The included for temperature-dependent prop. along with full biblio- ed in 1926. The first via the Chemical Abstracts Service STN ties. The database The Society for Chemical Engineering and is written in Extensible Markup Language is updated monthly. molecular formu- institution and would like access to the from FIZ-Berlin—the Chemistry Infor. descriptors. complete database contains more than erties.000 data sets on mixtures and more available in a limited form at Brigham Infotherm—FIZ-Berlin than 60. It was found. thermophysical property data for about requirements. calorific and values computed at these limits are 4. Chemie. FIZ Chemie Berlin hopes graphic data.000 data records for mixtures and about The DIPPR database is available online modynamic properties.asp. such as pressure-volume-temper- dependent correlation coefficients. together with bibliographical information.000 for pure substances. appli. and Figure 3. 199.000 on pure compounds. delivers data on pure compounds and on data. Launched and data collections that are evaluated by in late 2003. Infotherm Antoine equation data: complete output for benzoic acid. and abstracts.000 pure compounds and 101. DECHEMA Antoine equation data for benzoic acid. ature (PVT) properties. (Courtesy of FIZ-Berlin. DETHERM contains literature values mixtures. transport proper.tcawonline. and solid–liquid equilibria. One of its main activities has able via the Web. Fundamental SI units are used.000 base in company intranets is simple using “preview” display format of results is free mixtures. la. and companies that are increasingly using port and surface properties.edu/students/chemsearch. and electrolyte data.000 tables contain been the creation and dissemination of the to target those chemical engineering offices PVT properties. It provides informa- Biotechnology (DECHEMA) is a nonprof. At this writing. cable upper and lower temperature limits. um data. trivial name. Searching the database and the 21. The data DIPPR 801 student database.2 million data sets are stored that contain properties. critical data. Germany.org).

Pay-per-view users can purchase full ments will be available in future sessions. the user can store all docu. MD. Several of the assumptions made in the derivation of the equation fail at high pressure and near the critical point. In summary.) An example of a search in three of these the information is available at no cost. B.tcawonline. ron equation to estimate the vapor pres- be downloaded in several data formats. a bibliogra- phy search for author. For considerable customers can purchase prepaid packages. formula. giving inaccurate results. These docu. This example is from a record that is available at no cost. Figure 3 shows the detailed output from Infotherm. is now widely available via the Web. Chemists often use the Clausius–Clapey- flexibility. well for most applications. CAS Registry Number. was for Antoine equation data for benzoic basis. as do components in mixtures. and C are Antoine coefficients that vary from substance to substance. and it works (Note: The CSV (comma-separated value) tive license fee. and then up to denary). which is shown in each of the five hits in Figure 2. which are all for a download exports only the data in a Antoine Equation Data fee. type of data you want to search for (the pulldown menus list dozens of properties. The Antoine equation is accurate to a few percent for most volatile substances (with vapor pressures over 10 Torr). The search in the Infotherm system starts out with the webpage displaying the search options. and all data from the DECHEMA database are available for a fee. and so on. Heller is a freelance writer based in Silver Spring. acid to estimate the vapor pressure at differ- access to an individual document from Besides licensing the entire database. all purchased documents can which can be transformed into an unlim. and type of system (pure.SYSTEMS & DATA HANDLING the DECHEMA data. The exam- ples shown here are just a few of the many sources of this information and again prove why the Web is such a wonderful resource in making it easier for today’s chemists to do their work quickly and efficiently. Chemical engineers often need more reli- able vapor pressure estimates. sure of pure liquids or solids. binary. The website does let you know when spreadsheet format. The Antoine equation is a simple three-parameter fit to experimental vapor pressures measured over a restricted temperature range: log P = A – B T+C where A. Stephen R. systems and the resulting outputs is shown Infotherm offers pay-per-view access or ments in the “my infotherm” section by in Figures 1–3. the free-preview format. thermodynamics data.org . the search full access to all documents on a license selecting from the hit list. Sublimations and vaporizations of the same substance have separate sets of Antoine coefficients. The NIST WebBook results are shown in Figure 1. an important need for industrial research. Optionally. In the examples. ited license if the usage exceeds the respec. such as MS Excel. including search by name. ◆ 20 TODAY’S CHEMIST AT WORK APRIL 2004 www. title. as in the DECHEMA search system). ent temperatures.