We’ve just updated the NCDS to the all-new DETHERM website – try it out now
With 8.9 million data sets relating to 44,200 pure compounds and 139,400 mixtures, DETHERM is an invaluable resource for researchers in chemistry and related fields. This update features a much-improved search system and user interface, making it easier for you to search the DETHERM database of thermophysical properties.
The Available Chemicals Directory has pricing and supplier information for 3.2 million unique chemicals from over 800 suppliers. We’ve made several improvements to our search interface to help you get the most out of this resource:
Search the Available Chemicals Directory via the NCDS
Substructure search makes finding the chemicals you need simple – and don’t forget that you can add explicit hydrogens to your search query to specify unsubstituted carbon centres.
We’ve put together a new video to introduce the National Chemical Database Service – take a look and let us know what you think!
The ADME-Tox predictive features of ACD/I-Lab are now available through the National Chemical Database Service on a trial basis. These features include industry-leading algorithms for predicting ADME properties such as bioavailability and absorption, as well as toxicity properties such as LD50. A full list of predictive modules available through ACD/I-Lab can be found on ACD/Labs’ website.
Access to ACD/I-Lab is provided free to all UK academics by the NCDS.
This trial will run until the end of July 2015, after which we will use the results of the trial to determine whether ADME-Tox features should be be permanently included as an NCDS resource. If NCDS access to these features is useful for your research, please let us know your thoughts to help us understand the value of this resource to the UK academic community.
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The access to ARChem via the Chemical Database Service will be withdrawn from 15th July 2014.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:
