Access to ARChem is withdrawn

The access to ARChem via the Chemical Database Service will be withdrawn from 15th July 2014.  The developers, SimBioSys, wish to redevelop the product following their acquisition by Wiley, so it will not therefore be available via the CDS after this date. Existing signed-up users have been informed directly.

Find other online scientific resources and databases on the Chemical Database Service homepage.

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DETHERM 2013 data updates

Thermophysical data from 2013 has now been added to the DETHERM database. New data added from 2013 includes:

  • 4,200 Literature Documents
  • 28,800 Data Tables
  • 332,000 Data Rows

DETHERM now contains data from over 100,000 literature documents, equating to over 8,000,000 data rows:

#Literature #Data Tables #Data Rows
Dortmund Database (DDB) 75,844 508,465 5,083,431
Electrolyte Data Collection (ELDAR) 7,665 46,331 637,449
Thermophysical Database (INFOTHERM) 15,754 139,846 1,920,628
FIZ Chemie Berlin 2,359 38,590 286,429
DECHEMA e.V. 6,881 72,728 504,462
Transport properties (LUCAS (Dech/FIZ Ch)) 232 1,809 25,068
Solubility Database (CAPEC-SDB) 190 3,123 5,584
Total 108,925 810,892 8,463,051

Below is a breakdown of data from the Dortmund Database (DDB) present in DETHERM:

#Literature #Data Tables #Data Rows
Excess Properties
Heat Capacities of Mixtures (Excess heat capacities) 542 1,762 49,744
Excess Enthalpies 3,063 14,414 310,033
Mixture Densities (including Excess volumes) 6,152 25,257 672,115
Phase Equlibrium data
Activity Coefficients at infinite dilutions (in mixtures) 59 827 9,277
Activity Coefficients at infinite dilutions (pure solvents) 1,139 27,963 71,023
Azeotropic data 1,926 36,402 53,703
Vapor-Liquid-Equilibria (electrolyte systems) 1,249 4,165 115,011
Gas Solubilities (electrolyte systems) 151 666 11,795
Salt solubilities (mainly in water) 5,682 24,130 235,873
Gas Solubilities (non-electrolytes) 1,810 11,850 93,694
Vapor-Liquid Equilibria (low boiling substances) 3,771 10,893 291,999
Liquid-Liquid Equilibria 3935 16338 218083
Solid-Liquid-Equilibria (mainly organic compounds) 5,614 36,869 372,016
Vapor-Liquid Equilibria (normal boiling substances) 6,904 18,535 481,675
Critical data of mixtures (critical lines) 786 2,735 19,031
Partition Coefficients (octanol-water) 514 8,335 11,398
Other
Viscosities, thermal conductivities, surface tensions and speeds of sound 2,782 10,700 346,751
Pure component properties 29,765 195,968 1,557,065
Total (DDB) 75,844 447,809 4,920,286
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Cambridge Structural Database – Software and Data Updates

The newest version of the Cambridge Structural Database (CSD), Version 5.35 is now available via WebCSD, X-Windows and the Remote Desktop Connection. Register here.

The CSD 2014 release contains 658,007 entries, an increase of 43,675 on the 2013 release. For more information, see the release notes.

Updates to the software to query and analysis CSD data are now available via X-Windows and the Remote Desktop:

Mercury 3.3

  • Data Analysis usability enhancements
  • 3D view enhancements
  • Packing Feature and Molecule Overlay bug-fixes
  • Copy from Mercury’s More Info 2D Diagram to many packages (including Microsoft Office)
  • Hydrogen Bond Propensity Tool enhancements

Mercury 3.3.1

  • 62 more entries are now available in the teaching subset.
  • Can now measure the distance to a plane.
  • Improvements to the usability of the Data Analysis Tool’s interface when handling descriptors.
  • Hits are now automatically loaded into the Data Analysis Tool when clicking on Spreadsheet after a packing feature search has been run.
  • After changing the Picking Mode, the Edit Structure dialog can now be used.
  • Issues with wrongly oriented labels when outputting with POV-Ray, and displaying Angle and Torsion tabs in the More Info dialog have been corrected.

    ConQuest 1.16

    • Searches can now be restricted to noncentrosymmetric or centrosymmetric space groups

    DASH 3.3.2

    • DASH is now available via the CSD Remote Desktop
    • DASH is a package for solving crystal structures from powder diffraction data. More information can be found here.

    Mogul 1.6.1

    • The speed of searches has been improved.

    The newest versions of IsoStar and Mogul have also been installed.

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    DETHERM

    DETHERM is one of the largest thermophysical databases in the world and contains:

    • 4,200,000 data sets
    • 129,500 mixtures
    • 38,850 pure compounds

    The data present in DETHERM is broadly classed as thermophysical and encompasses:

    • Phase equilibrium data (activity coefficients, gas solubilities)
    • Azeotropic data
    • Excess properties (enthalpies, heat capacities, volumes)
    • Pure component properties
    • Caloric and acoustic properties
    • Electrochemical properties
    • Pressure-Volume-Temperature (PVT) properties
    • Transport properties
    • Surface properties
    • Thermal conductivities
    • Viscosities
    • Solubilities
    • Diffusion Coefficients
    • Eutectical Data

    A factsheet with more information about DETHERM can be downloaded here:

    DETHERM

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    Inorganic Crystal Structure Database

    The Inorganic Crystal Structure Database (ICSD) is a database of:

    • 160,000 inorganic crystal structures
    • 1,700 crystal structures of elements

    The crystal structures present in the ICSD are taken from:

    • 1,900 periodicals
    • Records from 1913 – present

    Each inorganic crystal structure features additional information:

    • Structural formula
    • Space group
    • Unit cell
    • Cell parameters and cell volume
    • Experimental details (pressure, temperature, powder/single crystal)
    • Bibliographic information

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

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    Cambridge Structural Database

    The Cambridge Structural Database (CSD) is a collection of >600,000 small-molecule organic and organometallic crystal structures that can be visualised and downloaded using a host of software applications, including:

    WebCSD: A browser-based interface to the CSD data

    ConQuest: For searching and retrieving CSD data

    Mercury: A range of 3D structure visualisation tools

    The 3D crystal structures which make up the CSD are derived from the published literature and directly deposited data. Each structure is validated and cross-checked by experts to ensure the CSD remains a highly curated database.

    WebCSD allows searching and visualisation of the CSD within a web browser. 3D structures can be exported in *.cif, *.sdf or *.mol2 format.

    Search the CSD by:

    • Structure / substructure
    • Reduced cell
    • Structural similarity
    • Bibliographic information, compound name

    A factsheet with more information about the Cambridge Structural Database can be downloaded here:

    CSD

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    ChemSpider

    ChemSpider is an online chemical structure database of over 29 million structures from more than 440 data sources. ChemSpider builds on the collected sources by adding additional properties and data, and links back to original data sources.

    ChemSpider can be searched by:

    ChemSpider SyntheticPages is a free database of practical procedures for research workers in synthetic chemistry, written by chemists for chemists. Alongside the synthetic procedure you will find trouble-shooting tips, frequently encountered problems with syntheses and comments on repeatability and scalability.

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    Available Chemicals Directory

    The Available Chemicals Directory is an online database of commercially available chemicals that can be searched by structure. Pricing and supplier information can be found for 3.2 million unique chemical compounds from over 800 suppliers, and is updated monthly.

    The Available Chemicals Directory gives information on:

    • Chemical supplier
    • Catalogue number
    • Quantity available
    • Purity
    • Price

    A factsheet with more information about Available Chemicals Directory can be downloaded here:

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    Chemicalize

    Chemicalize is a public web resource which identifies chemical structures in webpages, pdf files and other text using ChemAxon’s Name to Structure parsing and indicates their prevalence. Chemical structures mentioned can be downloaded as .mrv, InChI (.csv), .sdf, SMILES (.smi) or .name, and used as starting points for property calculations and further searches.

    Chemicalize also make structure-based predictions:

    • IUPAC name
    • Partioning data
    • Microspecies
    • Protonation properties (pKa, isoelectric point)
    • Charge characteristics (polarisability, electronegativity)
    • Geometric analysis: polar/molecular surface area
    • Hückel analysis
    • Lipinski analysis

    Watch an introductory webinar to Chemicalize here.

    A factsheet with more information about Chemicalize can be downloaded here:

    Chemicalize fatsheet

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    SPRESIweb

    SPRESIweb is the online interface to the SPRESI structure and reaction database of 5.62 million compounds and 4.34 million reactions. Parameters that can be searched for include:

    • Chemical structure
    • Chemical reaction
    • Bibliographic information
    • Reaction conditions / name
    • Reaction similarity
    • Catalyst
    • Solvent
    • Yield
    • Physicochemical property

    The data searchable via SPRESIweb has been collected by the All-Union Institute of Scientific and Technical Information of the Academy of Sciences in the USSR (VINITI) and the German Zentrale Informationsverarbeitung Chemie in Berlin (ZIC) since 1974.

    SPRESIweb allows the Synthesis Tree Searched to retrieve reaction trees to or from a given target molecule. A database of over 600 named reactions is also accessible via SPRESIweb, giving real-life experimental examples of classic literature reactions.

    Watch an introductory webinar to InfoChem’s SPRESIweb here.

    A factsheet with more information about SPRESIweb can be downloaded here:

    SPRESIweb

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