Chemistry

A guide to Chemistry research at the Velma K. Waters Library.

CAS Common Chemistry
"CAS Common Chemistry is an open community resource for accessing chemical information. Nearly 500,000 chemical substances from CAS REGISTRY® cover areas of community interest, including common and frequently regulated chemicals, and those relevant to high school and undergraduate chemistry classes. This chemical information, curated by our expert scientists, is provided in alignment with our mission as a division of the American Chemical Society."
ChemSpider
"ChemSpider is a free chemical structure database providing fast text and structure search access to over 100 million structures from hundreds of data sources."
Chemical Structure Lookup Service
By the CADD Group Chemoinformatics Tools and User Services (CACTUS), a research unit within the NIH National Cancer Institute. "Search by Text String. Text may contain InChI, FICTS, FICuS, or uuuuu identifiers, molecular formulas, SMILES, or IDs used in the original individual databases. Do not use CAS Registry Numbers in your query, doing so may give you misleading results."
CCDC Access Structures
Access Structures is a free service provided by the Cambridge Crystallographic Data Centre (CCDC) that hosts select deposited datasets and validated structures from the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD).
OPSIN: Open Parser for Systematic IUPAC Nomenclature
By researchers at the University of Cambridge and the Centre for Molecular Informatics, OPSIN is "an open source, freely available, algorithm... that interprets the majority of organic chemical nomenclature in a fast and precise manner. This has been achieved using an approach based on a regular grammar. This grammar is used to guide tokenization, a potentially difficult problem in chemical names. From the parsed chemical name, an XML parse tree is constructed that is operated on in a stepwise manner until the structure has been reconstructed from the name."
NIST Chemistry WebBook
"This site provides thermochemical, thermophysical, and ion energetics data compiled by the National Institute of Standards and Technology (NIST) under the Standard Reference Data Program."
PubChem
"PubChem is an open chemistry database at the National Institutes of Health (NIH). “Open” means that you can put your scientific data in PubChem and that others may use it. Since the launch in 2004, PubChem has become a key chemical information resource for scientists, students, and the general public... PubChem mostly contains small molecules, but also larger molecules such as nucleotides, carbohydrates, lipids, peptides, and chemically-modified macromolecules. We collect information on chemical structures, identifiers, chemical and physical properties, biological activities, patents, health, safety, toxicity data, and many others."

SciFinder-n This link opens in a new window
CAS SciFinder-n is the latest scientific information solution from CAS, a division of the American Chemical Society. In addition to the reference, substance, reaction and supplier content found in CAS SciFinder, CAS SciFinder-n includes relevance-ranked results, step-by-step procedures and protocols, citation mapping, biosequence searching, retrosynthetic analysis, patent landscape mapping, touch-screen enabled structure drawing and much moreall accessible in a simple, easy-to-use interface.
REGISTRATION REQUIRED --- New users must register for a personal login to access SciFinder.
1. Create an account.
2. Complete the registration form using your leomail.tamuc.edu email address.
3. Follow the directions in the confirmation email.
4. Connect to SciFinder.
5. Login with the username and password you created.

OPSIN: Open Parser for Systematic IUPAC Nomenclature
By researchers at the University of Cambridge and the Centre for Molecular Informatics, OPSIN is "an open source, freely available, algorithm... that interprets the majority of organic chemical nomenclature in a fast and precise manner. This has been achieved using an approach based on a regular grammar. This grammar is used to guide tokenization, a potentially difficult problem in chemical names. From the parsed chemical name, an XML parse tree is constructed that is operated on in a stepwise manner until the structure has been reconstructed from the name."
Organic Syntheses
"Since 1921, Organic Syntheses has provided the chemistry community with detailed, reliable, and carefully checked procedures for the synthesis of organic compounds. Some procedures describe practical methods for the preparation of specific compounds of interest, while other procedures illustrate important synthetic methods with general utility... Organic Syntheses is published by Organic Syntheses, Inc., a non-profit corporation."
Spectral Database for Organic Compounds (SDBS)
A free site organized by National Institute of Advanced Industrial Science and Technology (AIST), Japan. "SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum."
SynArchive: A total synthesis database
"SynArchive is a free web based application that allows you to browse a growing database of organic syntheses... Browse available syntheses by molecule, principal investigator, date, or carbon count."

Catalysis-Hub.org
"Catalysis-Hub.org is a web-platform for sharing data and software for computational catalysis research. The Surface Reactions database (CatApp v2.0) contains thousands of reaction energies and barriers from density functional theory (DFT) calculations on surface systems... Catalysis-Hub is developed by the SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Stanford University."
Chemical Kinetics Database (NIST - 2023 version)
"The NIST (National Institute of Standards and Technology) Chemical Kinetics 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."
CODATA Key Values for Thermodynamics
"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. This table presents the final results of the project. Use of these recommended, internally consistent values is encouraged in the analysis of thermodynamic measurements, data reduction, and preparation of other thermodynamic tables... Substances are listed in alphabetical order of their chemical formulas when written in the most common form."
Fundamental Physical Constants (NIST - 2018 values)
A resource detailing constants used in physical chemistry calculations, developed by the Physical Measurement Laboratory (PML), a part of the National Institute of Standards and Technology (NIST).
ThermoDex
A resource created by the University of Texas Libraries, "ThermoDex contains ~300 annotated bibliographic records that describe printed (hardcopy) compilations of thermodynamic and physical property data for chemical compounds and other substances. ThermoDex is a "finding aid" designed to save you time in searching through numerous handbooks you might have in your library. It enables you to enter both a type of compound and a property, and it returns a list of handbooks that might contain these data."
For more information about how to use ThermoDex, please consult UT Libraries' research guide.

ThermoDex Tip: If you find a book in ThermoDex that you want to borrow, but we don't have it in our collection, you can request a copy of that book through Interlibrary Loan.

ACS Center for Lab Safety
"The ACS (American Chemical Society) Center for Lab Safety supports and promotes the safe, ethical, responsible, and sustainable practice of chemistry through easy access to authoritative tools, education, training, and guidance."
Chemical Safety: Safety Data Sheet Search
A free online tool that searches safety data sheets (SDS) by product name, manufacturer, and CAS number.
NIOSH Pocket Guide to Chemical Hazards
By the Centers for Disease Control and Prevention (CDC) and the National Institute for Occupational Safety and Health (NIOSH): "The NIOSH Pocket Guide to Chemical Hazards (NPG) informs workers, employers, and occupational health professionals about workplace chemicals and their 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. The guide offers key facts, but does not give all relevant data. The NPG helps users recognize and control workplace chemical hazards."

The following ebooks may be accessed through the Velma K. Waters Library. Please use your MyLeo credentials to log in in order to view these resources.

Handbook of Occupational Safety and Health by S. Z. Mansdorf (Editor) A quick, easy-to-consult source of practical overviews on wide-ranging issues of concern for those responsible for the health and safety of workers  This new and completely revised edition of the popular Handbook is an ideal, go-to resource for those who need to anticipate, recognize, evaluate, and control conditions that can cause injury or illness to employees in the workplace. Devised as a "how-to" guide, it offers a mix of theory and practice while adding new and timely topics to its core chapters, including prevention by design, product stewardship, statistics for safety and health, safety and health management systems, safety and health management of international operations, and EHS auditing. The new edition of Handbook of Occupational Safety and Health has been rearranged into topic sections to better categorize the flow of the chapters. Starting with a general introduction on management, it works its way up from recognition of hazards to safety evaluations and risk assessment. It continues on the health side beginning with chemical agents and ending with medical surveillance. The book also offers sections covering normal control practices, physical hazards, and management approaches (which focuses on legal issues and workers compensation).  Features new chapters on current developments like management systems, prevention by design, and statistics for safety and health Written by a number of pioneers in the safety and health field Offers fast overviews that enable individuals not formally trained in occupational safety to quickly get up to speed Presents many chapters in a "how-to" format  Featuring contributions from numerous experts in the field, Handbook of Occupational Safety and Health, 3rd Edition is an excellent tool for promoting and maintaining the physical, mental, and social well-being of workers in all occupations and is important to a company's financial, moral, and legal welfare.
ISBN: 1119581478
Publication Date: 2020-02-04
Metal Toxicology Handbook by Debasis Bagchi (Editor); Manashi Bagchi (Editor) Heavy metals and metalloids, singly or in combination, induce toxic manifestations either through acute or chronic pathology. In particular, long-term chronic exposure to diverse heavy metals and metalloids to humans and animals can lead to numerous physical, muscular, neurological, nephrological, and diverse degenerative diseases and dysfunctions, including multiple sclerosis, muscular dystrophy, Parkinson's and Alzheimer's diseases, cardiovascular disorders, and several others. Recognized heavy metals such as lead, mercury, arsenic, cadmium, thallium, and hexavalent chromium are known for enormous toxicity. The immediate vital signs of acute heavy metal exposure include nausea, vomiting, diarrhea, and acute abdominal pain. Mercury has been identified as the most toxic heavy metal, and mercury poisoning is known as acrodynia or pink disease. Similarly, lead, another toxic heavy metal, was at one time an integral part of painting. Metal Toxicology Handbook further explains and discusses the varying attributes of metals, discussing toxicity, safety, and proper human utilization of metals. Beginning with a broad overview of metals, metalloids, redox biology, and neurodegeneration and going further into the roles, benefits, and toxicity of metals with each section, the text contains 28 chapters from eminent researchers and scientists in their respective fields and is a must-have for anyone researching the potential toxicity in metals. Key Features Discusses the pathology of metal toxicity Highlights the benefits of metals Explains the mechanism and salient features of restoring metabolic homeostasis Highlights dose-dependent beneficial and adverse effects of vanadium safety and toxicity The initial introductory section provides a broad overview of metals, metalloids, redox biology, and neurodegeneration. The second section discusses the pathology of metal toxicity in two chapters, while the third section highlights the mechanism and salient features of restoring metabolic homeostasis in two chapters. The fourth section demonstrates the aspect of radionuclides toxicity. In a change of pace, the fifth section discusses the benefits of metals in four chapters. The sixth section, titled "Toxic Manifestations by Diverse Heavy Metals and Metalloids," provides fourteen chapters that discuss the toxicological mechanism and manifestation of individual metals. The editors have crafted a commentary titled "A Treatise on Metal Toxicity" and summarized a vivid scenario of metal toxicity and its consequences.
ISBN: 9780429795749
Publication Date: 2020-11-19