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September 23, 2005
SC-Database (stability constants)
SC-Database contains all significant stability constants and associated thermodynamic data published from 1887 to the present day, including all stability constants included in the book volumes published by the Chemical Society, London (now the Royal Society of Chemistry) and by IUPAC. It is a compilation of literature data, intended to direct the user to the original literature reference.
Ligand structures may be displayed in .mol file format, and the database may be searched on any sub-structure fragment. Media include both aqueous, mixed and non-aqueous solvents, measured under a wide range of conditions and by varying methods. Thermochemical data, solubility products and other useful information are included with the experimental data as comments where appropriate.
SC-Database may be searched using any combination (including name
fragments) of:
* ligand - empirical formula, common name, full (IUPAC) name, class,
CAS number, ligand sub-structures etc.
* metal ion - including groups of metal ions, e.g. lanthanides or
user defined groups,
* reference - author, journal, page, year range etc
* experimental details - method, medium, background concentration
temperature etc.
The databases can be browsed to get an idea of their contents :
* The main data file may be browsed by experiment, in either ligand
order, metal order or date order.
* The ligand file is automatically sorted by empirical formula and
may be browsed by ligand name (full/IUPAC or short name).
* The reference file may be browsed by author or by journal.
Following a search, data may be displayed on screen in full or condensed format, or they may be printed or saved to disk as a text file. Ligand structures may also be saved in .mol file format, or edited using the EdChemS structure drawing package provided (SC-Database only). They may also be copied to the Windows Clipboard for export to other applications. Data may be sorted in several ways (e.g. in the order of ligand/metal/reference or reference/ligand/metal).
DG values may be calculated and ionic strength corrections applied.
Species distribution curves may be calculated and displayed
graphically, or saved either graphically or as numeric values.
Solubility products may even be included in the calculations to predict precipitation.
SC-Database gives very fast access to all significant published
metal-ligand stability constants with over 22000 literature references and with interactive applications to display speciation curves, to correct for temperature or ionic strength changes etc.
The SC-Database is loaded on workstation number 5, the machine between the Conquest and spectral workstations.
Posted by dstern at September 23, 2005 06:11 PM
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