Archive for the ‘CDS Databases’ Category

Remote desktop updated with recent Cambridge Structural Database data release

The February 2017 Cambridge Structural Database (CSD) data update is now available through the remote desktop. This release added 18,092 new entries to the database and updated CSD software to the latest versions.

(This update was delayed by other maintenance work on the remote desktop. Normally updates are applied as soon as they are released by CCDC.)

The CSD remote desktop offer users of the Chemical Database Service the ability to log in remotely from any computer and use the majority of the software and features found in a local CSD installation. For more information, visit http://cds.rsc.org/about.asp and choose Cambridge Structural Database (CSD).

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Learn to use ACD/I-Lab chemistry tools

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.

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The new DETHERM is here

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.

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Improvements to Available Chemicals Directory interface

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.

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NCDS now trialling ADME-Tox predictive features

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.

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Shibboleth access to NCDS resources now available

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.

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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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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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