Physical & Thermodynamic Properties

Free calculator for thermodynamic and transport properties of carbon dioxide.

Searchable thermodynamic properties of about 90,000 molecules drawn largely from NIST data.

A free chemical structure database compiled by crawling hundreds of various data sources on the web. Some uncritical chemical property data are available with sources noted, but these should be used with caution. (RSC)

The Committee on Data for Science and Technology (CODATA) has conducted a project to establish internationally agreed values for the thermodynamic properties of key chemical substances. The table includes the standard enthalpy of formation at 298.15 K, the entropy at 298.15 K, and the quantity H ° (298.15 K)-H °(0).

Database of checked thermophysical data on over 21,000 pure substances and 100,000 mixtures, corresponding in part to the printed Chemistry Data Series. You can do a free search to see if specific data tables are available. Downloading the data is on a pay-per-view basis. Some of the older data may be found in the DECHEMA CDS volumes (see Print Tools tab).

DDB is a proprietary collection of evaluated phase equilibria and transport property data for multicomponent systems. Searching is free but viewing data requires a direct inquiry and an unknown payment. Many of these data sets are also available via the similar DETHERM system.

Wide array of property tables and calculators for common materials.

Searchable version of data from 18 selected volumes from the longstanding SDS book series.

16th edition (1995) of the popular handbook of tables. (Archived site)

Provides thermophysical property data and calculation methods for hydrocarbons, light gases, polymers and electrolyte solutions commonly encountered in chemical engineering practices. Includes sections on pure component properties, VLE, and equilibrium data. Data are unattributed and of unknown provenance.

MatWeb's database includes manufacturer-supplied property data on about 24,000 materials, including thermoplastic and thermoset polymers, metals, steel, superalloys, titanium and zinc alloys, ceramics, semiconductors, fibers, and other engineering materials. Searchable by material type, trade name, property parameters, manufacturer, etc.

This journal, co-published by NIST and the American Institute of Physics, contains articles and monographs reporting extensive critical property data.

JPCRD also published a number of monographic supplements over the years. Most of these are shelved by subject in the reference or spectra collections, and are indexed in ThermoDex. Free PDF versions of most of them are available on the NIST site.

Critically evaluated quantitative data on the physical and chemical properties of materials, compiled from the world's literature. NSRDS was coordinated by the National Bureau of Standards (NBS), the predecessor of NIST, and published a series of 73 data monographs from 1965-1985.

Evaluated thermophysical property data for gas hydrate systems taken from the archival literature.

A self-consistent set of values of the basic constants and conversion factors of physics and chemistry recommended by the Committee on Data for Science and Technology (CODATA) for international use. Further, it describes in detail the adjustment of the values of the subset of constants on which the complete set of recommended values is based.

Covers interactions for aqueous systems of organic and inorganic ligands with protons and various metal ions. It is an expanded and corrected update of Critical Stability Constants (Martell and Smith, Plenum Press, 1974-89). Includes 22,898 protonation constants under specified conditions of temperature and ionic strength for over 4,700 ligands, along with 3429 heats of protonation and 3016 entropies of protonation.

Unfortunately, NIST no longer supports or updates this unique database. The legacy version 8.0 software (2004) is available free on the NIST site as an .exe file, along with a user guide. It runs only on 32-bit Windows XP and earlier, requiring an emulator. Individuals have since created workarounds: a crude web search interface; and a Stability Constant Explorer that provides code (for computer-savvy users) to run the original exe file on WIN 64-bit or other systems.

"ILThermo is a web-based ionic liquids database available free to the public. It aims to provide users worldwide with up-to-date information on publications of experimental investigation on ionic liquids, including numerical values of chemical and physical properties, measurement methods, sample purity, uncertainty of property values, as well as many other significant measurement details. The database can be searched by means of the ions constituting the ionic liquids, the ionic liquids themselves, their properties, and references." (SRD 147)

This database "includes essentially all reported kinetics results for thermal gas-phase chemical reactions. The database is designed to be searched for kinetics data based on the specific reactants involved, for reactions resulting in specified products, for all the reactions of a particular species, or for various combinations of these. In addition, the bibliography can be searched by author name or combination of names. The database contains in excess of 38,000 separate reaction records for over 11,700 distinct reactant pairs. These data have been abstracted from over 12,000 papers with literature coverage through early 2000." (SRD 17)

The JANAF (Joint Army-Navy-Air Force) Tables tabulate temperature-dependent thermochemical properties for over 47 elements and their associated compounds. The 1800+ tables cover the crystal, liquid, or ideal gas states for single and multi-phases of many inorganic substances and organic substances with one or two carbon atoms. (The searchable database is the 3rd edition and carries a date of 1985. The 1998 4th edition is available only as PDF files. Text searching is case sensitive!) Also available in print.

This site compiles and organizes many kinds of critically evaluated and up-to-date physical data, with searchable bibliographic sources. Physical constants, atomic and molecular spectroscopic data, ionization data, x-ray and gamma-ray data, nuclear physics data, and condensed matter data, etc. There is also an index to these databases based on chemical element.

The Portal is a top-level finding aid that provides a user-friendly discovery and exploration tool for publicly available datasets at NIST.

Contains data on rate constants for solution-phase chemical reactions. The database is designed to be searched by reactants, products, solvents, or any combination of these. Coverage of the literature is through early 1995. The database contains more than 11,500 unique chemical species most of which have chemical formulas and CAS numbers. A database of more than 32,000 chemical names gives primary and alternate names for the compounds in the database.

Full text of many NBS/NIST technical report series available from the NIST web site.

Part of the NIST WebBook, this database offers accurate isobaric, isothermal and saturation properties of a number of common fluids, gases, refrigerants, and important hydrocarbons.

ThermoML is a repository for experimental thermophysical and thermochemical property data reported in the corresponding articles published by several major journals in the field. These files are posted on this server through cooperation between the Thermodynamics Research Center (NIST-TRC) and the journal publishers.

A database of properties of 7000+ substances, drawn primarily from Russian sources. Use with caution.

Database of molecular properties predicted from quantum mechanics with integrated capabilities for molecular visualization and data sharing. (Univ. of Pittsburgh)

Tables of acidity in DMSO for organic structures, arranged by classification. Derived from studies by F.G. Bordwell.

Free online calculator using IAPWS-IF97 and IAPWS-95 formulations. Also Gas Tables (properties of combustion gases).

A suite of free resources that includes a Materials Database with over 1000 searchable materials, with corresponding thermal conductivity, thermal diffusivity, thermal effusivity, specific heat and density information; a literature database of papers on thermal conductivity; simulation software; and a properties calculator. (Thermtest)

A collection of Java applets that generate estimates of various properties.

A "computational knowledge engine" powered by Mathematica software and various numeric datasets. Some chemical and physical data can be found, although their accuracy and attribution are open to question.