LibGuides: Chemistry: Finding properties & data

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Key chemical property databases

SciFinder-n
Do a search in "Explore Substances" - you'll get predicted and experimental properties for your chemicals on the Substance Details page. (You'll need to create an account the first time you use SciFinder.)
Reaxys
Search for a substance or property, then click on Show Details. Reaxys includes more property information than SciFinder.

Other chemical property sources

Databases

SpringerMaterials
Numerical and graphical data on physical and chemical properties of materials and chemical systems. Includes Landolt-Börnstein New Series and other sources.
PubChem
Search for information on chemical structures of small organic molecules and information on their biological activities. This is an open access database.

Online Resources

ASM (American Society for Metals) Handbooks
Full text and searchable collection of ASM Handbooks.
ChemSpider
Free source for chemical information. Allows for structure searching and links to literature sources.
CRC Handbook of Chemistry and Physics (online)
This is the online version of a classic print reference book. To search, click the flask icon to get started.
Journal of Physical and Chemical Reference Data
The Journal of Physical and Chemical Reference Data (JPCRD) is published by AIP Publishing for the U.S. Department of Commerce National Institute of Standards and Technology (NIST). The journal provides critically evaluated physical and chemical property data, fully documented as to the original sources and the criteria used for evaluation, preferably with uncertainty analysis.
Knovel Critical Tables (2nd Edition)
This important, interactive Knovel reference contains tables of physical, solvent, and thermodynamic properties. The physical property tables alone include over 21,000 inorganic and organic compounds, and pure substances. The solvent property tables have data for 385 common solvents, and the thermodynamic property tables have data for over 15,000 compounds. Additionally, several tables make use of the interactive Equation Plotter to plot thermodynamic properties as a function of temperature.
MatWeb Material Property Data
Data sheets for over 85,000 metals, plastics, ceramics, chemical elements, and composites. Search - Physical Properties (category + property ranges), Alloy Composition (category + property ranges) or Material Type, Manufacturer Name, Trade Name, Metal UNS Number.
NIOSH Pocket Guide to Chemical Hazards
The NPG gives general industrial hygiene information for hundreds of chemicals/classes. The NPG clearly presents key data for chemicals or substance groupings (such as cyanides, fluorides, manganese compounds) that are found in workplaces.
NIST-JANAF Thermochemical Tables
Online version of the classic print volumes.
NIST Chemistry WebBook
Property data from the National Institute of Standards and Technology. To begin choose a search option. On the next screen, select the type of data.
Polymers: A Property Database
Search for properties of polymers and monomers.
Sigma-Aldrich
This chemical company provides property information for its products. From the search bar, click on Advanced Search or Chemical Structure Search. Remember that since this is a catalog, you may find various entries for the same substance (different concentrations, volumes, etc.).

Spectral information

Also see the Getting Started section of this guide.

Books

Spectrometric Identification of Organic Compounds by Robert M. Silverstein; Francis X. Webster
Call Number: QD272.S6 S55 1998

ISBN: 0471134570

Publication Date: 1997-12-02

Use to determine the structure of an unknown organic compound. Provides help with the identification of spectra peaks for mass, infrared, nuclear magnetic resonance, and ultra violet spectrometry.
Handbook of Spectroscopy by David S. Moore (Editor); Günter Gauglitz (Editor)
ISBN: 9783527654703

Publication Date: 2014-04-03

Four volume set that provides an introduction to spectroscopy, shows what it can do and how it does it, as well as summaries of the wealth of information that can be derived from spectra.

Aldrich Libraries of Spectra
Print sources available in Perkins/Bostock Library, including Aldrich Library of NMR Spectra and Aldrich Library of Infrared Spectra.
Sadtler Spectra
List of the series of Sadtler spectra books available in Perkins/Bostock Library.

Online Resources

SDBS - Spectral Database for Organic Compounds
A free resource to search for MS, IR, NMR, Raman, and ESR spectra based on compound name, molecular formula, or peak intensities.

Bioactivity data

Databases

SciFinder-n
Search for chemistry-related literature, patents, and substance and reaction data. NEW USERS: You must create an account here to begin using Scifinder-n.
Reaxys
Search for chemical information and journal articles related to chemical compounds and chemical reactions

Online Resources

PubChem
Find chemical and biological information for small molecules.
ChEMBL
Use to find bioactivity data
DrugBank Online
DrugBank Online is a comprehensive, free-to-access, online database containing information on drugs and drug targets. As both a bioinformatics and a cheminformatics resource, we combine detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information.
PROMISCUOUS2
PROMISCUOUS2 contains four different types of entities: Drugs, Proteins, side-effects and indications including relations between them for a global view.

Tips: Finding property data

Check the index of a reference book to find out how the information is organized. You may be interested in finding the heat of formation for ethylenediamine. In some cases, ethylenediamine may not be listed in the index, but the property, the heat of formation, is listed.

Chemicals are identified in multiple ways. Ethylenediamine could also be listed as: 1,2-Ethanediamine or 107-15-3 or C2H8N2

Chemistry-related reference materials include dictionaries, encyclopedias, handbooks, and methods. To learn more about a topic in broad details, you would start with an encyclopedia but to find a specific data point, you would start with a handbook.

Have an isomer? Each could have their own CAS registry number (CAS RN).

Example: The amino acid alanine has two registry numbers: 302-72-7 and 56-41-7.

Don't forget that you can use LOCATE BY SUBSTANCE IDENTIFIER in SciFinder to find a compound's registry number and alternative names.

CAS Registry Number (CAS RN)

CAS REGISTRY^® is an authoritative collection of chemical substance information, covering substances identified from the scientific literature from 1957–present, with additional substances going back to the early 1900s. CAS REGISTRY is updated daily with thousands of new substances.

A CAS Registry Number^® (CAS RN^®) is a unique numeric identifier that designates one particular chemical substance. Since chemical compounds can be described in many different ways (such as molecular formulas, structure diagrams, systematic names, proprietary or trade names, etc.), a CAS Registry Number allows for quick and reliable validation, is internationally recognized, and most importantly, is unique to each chemical substance.

Searching for literature by the CAS RN is a great way to avoid issues related to vast chemical synonyms and chemical name syntax issues when searching in databases.