Wikipedia:WikiProject Chemicals/Data

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

• NIST Chemistry WebBook

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

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

• 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.

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:

• 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:

• IUPAC nomenclature

See also:

• WebElements Periodic table

See also:

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:

• 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:

• Portal:Chemistry Wikipedia chemistry portal

• 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