Most databases assume you're starting with a known substance and looking for its properties. However, sometimes you may need to find unknown substances that share certain property parameters. Here's a summary of tools that allow this kind of numeric searching, with their advantages and disadvantages.
DESCRIPTION: Covers around 600,000 organic, inorganic, and organometallic compounds plus natural products.
CAVEATS: Not many numeric data fields are available. CCD is mainly a database for identification, structure, and bibliographic information.
TIPS: Click the "Add Property" button to select fields not in the basic search form.
Updated semi-annually. Database of over 500,000 organic, inorganic, and organometallic compounds and natural products, with structures, chemical, spectral, and physical data, and selected literature references.
DESCRIPTION: The best known standard handbook in chemistry contains a multitude of tables in interactive or PDF format.
CAVEATS: Not all data are interactively searchable. Only about 22 property choices are available, and the number of compounds covered varies widely depending on the property needed.
TIPS: Use the Structure/Property search form to select property field(s) and enter the desired property values/ranges.
A first-stop reference source containing a wealth of basic chemical and physical data for compounds, as well as many other useful tables, constants and formulas, and definitions in the physical sciences.
DESCRIPTION: Search by upper and lower values of a selected property. Data are critically evaluated and graphable.
CAVEATS: Not possible to search multiple properties at once. DIPPR only covers about 1800 pure organic compounds important to the chemical industry.
TIPS: Click on the "Property" button to begin.
DESCRIPTION: Thousands of ceramic, polymeric, metallic, and composite engineering materials are covered in this free database.
CAVEATS: Covers only physical and structural properties.
TIPS: Choose up to three properties and enter desired numeric ranges for each.
DESCRIPTION: Covers about 29,000 important organic compounds.
CAVEATS: The data fields available are MP, BP, density, refractive index, specific rotation, and spectral peaks. Range searching is not possible. The interface is antiquated and is no longer updated.
TIPS: You can search multiple values using the OR operator within a single field.
Updated semi-annually. Database of nearly 30,000 important organic substances with physical and spectral data.
DESCRIPTION: By far the largest source of literature-derived experimental property values for millions of organic and inorganic compounds, with many searchable property fields. Complex searches are possible.
CAVEATS: The interface is sometimes not intuitive. Consult the Help pages for examples, units, and field descriptions.
TIPS: The Physical Properties box allows you to choose fields and then enter values or ranges (using a hyphen). Due to the large volume of data, property ranges should be relatively narrow, and ideally combined with other search parameters (such as a substructure or multiple property fields) to make results more manageable.
Database of millions of organic, inorganic and organometallic compounds and millions of organic reactions drawn from the chemical literature, searchable by structure, substructure, reaction scheme, identification information and property data values.
DESCRIPTION: Millions of compounds in the Registry file contain experimental or calculated property values.
CAVEATS: Only a few properties are searchable, and none are thermodynamic. The scope of experimental properties indexed in Registry is not particularly deep or wide. Calculated properties are mainly for drug discovery purposes.
TIPS: You can Explore by Substance and enter specific property values or ranges to retrieve matching compounds. You can also limit a substance answer set by selected property parameters.
Updated daily. Requires users to register with a utexas.edu email account. Provides integrated access to the Chemical Abstracts suite of databases with millions of bibliographic records covering the worldwide chemical literature, including patents; as well as over 100 million substance records, with chemical structures, names, synonyms, and associated property data; plus millions of searchable organic reactions. Search by topic, author, chemical identification terms (names, formulas, Registry Numbers), and chemical structures.
