Wikipedia:WikiProject Chemicals/Data

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

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;

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