MyWiki:WikiProject Chemicals/Data

This page is meant to be a repository for links to sites containing useful chemical data.

Physical properties

• NIST Chemistry WebBook

Spectroscopy

SDBS: NMR, IR, Raman, MS, from a Japanese govt. institute, in English.

MSDS & other safety info

• ToxNet (NIH)
• The Chemical Database (University of Akron)

Production numbers, industrial profiles

• Chemical Profiles (The Innovation Group)
• Chemical Information from ImageWave

Chemistry resources is a collection of links and references that are useful for chemistry-related work. This includes free online chemical databases, publications, patents, computer programs, and various tools.

Free online resources

Databases

Substance and reaction data

• Organic Compounds Database Free compound search by structure
• Chemical catalog Compounds, analytical data
• Chmoogle The free chemistry search engine
• PubChem Compound, substance, and bioactivity data
• NCI Database Compound, substance, and bioactivity data, advanced search panel
• NIST Chemistry WebBook Compound data and spectra
• Chemical catalogue Compounds search engine
• Chemfinder Compound data (cookie-based accession limit)
• SDBS Spectra (UV/Vis, IR, NMR)
• Bordwell pKa Table pK_a values in DMSO
• Organic Synthesis Selected and commented reactions
• WebReactions Search for reactions
• Specialized Information Services (SIS) Division of the National Library of Medicine (NLM))
  • ChemIDplus Lite
  • ChemIDplus Advanced
• ChEBI - Chemical Entities of Biological Interest
• MSDChem (Ligand Chemistry) - Ligands, small molecules and monomers from PDB entries
• http://www.dechema.de/detherm.html
• Chemical Structures Database - 3D Structures of organic molecules with physical properties. This database is released under the BSD license.
• R&D Chemicals - Free compound search by chemical name, CAS Number, structure and substructure

See also: PubChem, Entrez, PubMed,GenBank, Chemical database, CAS Registry Number, List of inorganic compounds, List of organic compounds, List of biomolecules, List of minerals, Inorganic compounds by element, Dictionary of chemical formulas, PubMed,DOI, Patent, EPO, USPTO;

References

• PubMed Abstract database
• scirus scientific search engine
• esp@cenet Patents
• USPTO Patents
• DOI Resolve digital object identifiers (DOI)
• Chemical Databases

Journals

• Directory of Free Full-Text Journals in Chemistry

Online tools

• VCCLAB partition coefficient log P, solubility, data format conversion, molecular descriptors
• PubChem online molecule editor that supports SMILES/SMARTS, InChI, and all common chemical file formats
• Daylight Depict SMILES to image converter
• CACTVS at NCI Structure to image converter
• Molinspiration Calculation of molecular descriptors and bioactivity score
• Balance Chemical equation balancer
• MMCalc Molar mass and elemental composition calculator
• Osiris Property Explorer - Calculation of drug-relevant properties

ECOSSE

Institution:

• The Edinburgh Collection of Open Software for Simulation and Education

Tools:

• WWW Chemical Engineer's Toolkit

Properties:

• The Molecular Typewriter
• Pure Component Databank
• Water Vapour Pressure Calculator
• Improved Vapour Pressure and Boiling Point Calculator
• Simple IDEAL Boiling Point Diagram Calculator
• Approximate LLE calculations
• Simplified Binary VLLE Calculator
• Binary Nonideal VLE Calculator
• Simple IDEAL VLE Calculator
• Non-Ideal x-y Diagrams
• Azeotrope Databank
• Heterogeneous Azeotropes

Operations:

• Simple IDEAL Shortcut Distillation Procedures
• Simple IDEAL BINARY Shortcut Distillation Procedures
• Distillation
• Ternary Distillation A
• Ternary Distillation B

See also: SMILES, InChI, Molecule editor;

Nomenclature

• IUPAC nomenclature

See also: IUPAC, IUPAC nomenclature , List of alchemical substances, Wikipedia naming convention;

Periodic tables

• WebElements Periodic table

See also: Periodic table, List of elements, sortable by name, symbol, atomic number;

Software

• ChemDBsoft Structure drawing and storage
• OpenBabel File format interconversion
• JME molecule editor Molecule editor applet
• ACD/ChemSketch freeware
• ChemAxon Molecule editor applet and 2D/3D viewer (Marvin), database and complete cheminformatics toolkit (JChem) with API
• Jmol molecule viewer for SMILES
• Linux4Chemistry An extensive list of open source, freeware and commercial chemistry programs for Linux.

See also: SMILES, InChI, Molecule editor;

Safety

• Emergency Response Guidebook

Material Safety Data Sheets (MSDS)

• MSDS Directory
• Chemexper search
• Where to find MSDS on the Internet (very extensive)
• www.msdssearch.com
• SIRI MSDS index
• Cornell University MSDS index
• MSDS Authoring FAQ (Nexreg Compliance)
• MSDS FAQ (MSDSWriter)
• Sigma-Aldrich Risk and Safety Statements

References

• Reference catalog

See also: Hazardous material, Materials, NSC number, UN number, EINECS number, RTECS, Material safety data sheet, Risk and Safety Statements, List of R-phrases, List of S-phrases;

See also

• Portal:Chemistry Wikipedia chemistry portal

External links

• CHIN list of chemical databases
• NIH list of resources
• ESIS (European chemical Substances Information System)
• Chemistry at Sutton College
• Chemical Engineering Resources
• ENVIRONMENTAL HEALTH & SAFETY RESOURCES

Category:Chemistry Category:Free software websites Category:Data management