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Systematic data set for structure-property investigations: solubility and solid-state structure of alkaline earth metal salts of benzoates

Arlin, Jean-Baptiste and Florence, Alastair J. and Johnston, Andrea and Kennedy, Alan R. and Miller, Gary J. and Patterson, Kirsty (2011) Systematic data set for structure-property investigations: solubility and solid-state structure of alkaline earth metal salts of benzoates. Crystal Growth and Design, 11 (4). pp. 1318-1327. ISSN 1528-7483

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Abstract

A new resource for studying structure property relationships is presented, namely a systematic database of 36 organic salt structures together with phase specific aqueous solubility data. The salts are derived from four M2+ cations (Mg2+, Ga2+, Sr2+, Ba2+) and nine substituted benzoate anions. The intrinsic solubility of the free acid is found to have a major contribution to make to salt solubility, but despite previous literature assertions, there appears to be little correlation of solubility with the polarity of the organic ions, with cation size, or with hydration state. Importantly, we also show that consideration of the array structure rather than just molecular considerations improves prediction of rank orders of solubility. Thus, hree-dimensional intermolecular networks (here formed with hydrogen bonding, M-O-M and M-N-M interactions, and halide interactions) are found to have lower aqueous solubilities than lower dimensional networks.

Item type: Article
ID code: 33728
Keywords: sulfonatedf monoazo dyes, crystal structures, aqueuos solubility, drugs, acids, complexes, lamotrigine, Therapeutics. Pharmacology, Materials Science(all), Chemistry(all), Condensed Matter Physics
Subjects: Medicine > Therapeutics. Pharmacology
Department: Faculty of Science > Strathclyde Institute of Pharmacy and Biomedical Sciences
Technology and Innovation Centre > Continuous Manufacturing and Crystallisation (CMAC)
Faculty of Science > Pure and Applied Chemistry
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Depositing user: Pure Administrator
Date Deposited: 18 Oct 2011 11:59
Last modified: 27 Mar 2014 09:35
URI: http://strathprints.strath.ac.uk/id/eprint/33728

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