Web browser-based National Chemical Database Service resources at http://cds.rsc.org can now be accessed off-campus by logging in using Shibboleth. When accessing NCDS resources off-campus, click “Authenticate with Shibboleth” and then either log in using an Athens Login or choose your academic institution from the UK Federation list.
We hope that Shibboleth access will provide a convenient way for you to access National Chemical Database Service resources from any location.
The access to ARChem via the Chemical Database Service will be withdrawn from 15th July 2014.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.
Thermophysical data from 2013 has now been added to the DETHERM database. New data added from 2013 includes:
DETHERM now contains data from over 100,000 literature documents, equating to over 8,000,000 data rows:
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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 |
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 3.3.1
DASH 3.3.2
Mogul 1.6.1
The newest versions of IsoStar and Mogul have also been installed.
DETHERM is one of the largest thermophysical databases in the world and contains:
The data present in DETHERM is broadly classed as thermophysical and encompasses:
A factsheet with more information about DETHERM can be downloaded here:
The Inorganic Crystal Structure Database (ICSD) is a database of:
The crystal structures present in the ICSD are taken from:
Each inorganic crystal structure features additional information:
A factsheet with more information about the Cambridge Structural Database can be downloaded here:
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:
A factsheet with more information about the Cambridge Structural Database can be downloaded here:
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.
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:
A factsheet with more information about Available Chemicals Directory can be downloaded here:
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:
Watch an introductory webinar to Chemicalize here.
A factsheet with more information about Chemicalize can be downloaded here:
