11 Oct 2016
The National Chemical Database Service recently held two webinars about the functionality of ACD/I-Lab, one of the resources available free to all UK academics via the NCDS.
These videos are now available to watch on our YouTube channel:
Webinar 1: NMR Predictions and drawing tools
Webinar 2: PhysChem, ADME and Tox prediction, and Name generation
Thanks to Dimitris Argyropoulos for hosting these and explaining the capabilities of ACD/I-Lab.
06 Jun 2016
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.
02 May 2016
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.
16 Jul 2015
We’ve put together a new video to introduce the National Chemical Database Service – take a look and let us know what you think!
28 Apr 2015
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.
29 Aug 2014
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.
03 Jul 2014
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.
29 Apr 2014
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:
|Dortmund Database (DDB)
|Electrolyte Data Collection (ELDAR)
|Thermophysical Database (INFOTHERM)
|FIZ Chemie Berlin
|Transport properties (LUCAS (Dech/FIZ Ch))
|Solubility Database (CAPEC-SDB)
Below is a breakdown of data from the Dortmund Database (DDB) present in DETHERM:
|Heat Capacities of Mixtures (Excess heat capacities)
|Mixture Densities (including Excess volumes)
|Phase Equlibrium data
|Activity Coefficients at infinite dilutions (in mixtures)
|Activity Coefficients at infinite dilutions (pure solvents)
|Vapor-Liquid-Equilibria (electrolyte systems)
|Gas Solubilities (electrolyte systems)
|Salt solubilities (mainly in water)
|Gas Solubilities (non-electrolytes)
|Vapor-Liquid Equilibria (low boiling substances)
|Solid-Liquid-Equilibria (mainly organic compounds)
|Vapor-Liquid Equilibria (normal boiling substances)
|Critical data of mixtures (critical lines)
|Partition Coefficients (octanol-water)
|Viscosities, thermal conductivities, surface tensions and speeds of sound
|Pure component properties
24 Jan 2014
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:
- 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
- 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.
- Searches can now be restricted to noncentrosymmetric or centrosymmetric space groups
- 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.
- The speed of searches has been improved.
The newest versions of IsoStar and Mogul have also been installed.
02 Dec 2013
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
- Diffusion Coefficients
- Eutectical Data
A factsheet with more information about DETHERM can be downloaded here: