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Open Access research with a European policy impact...

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EPRC is a leading institute in Europe for comparative research on public policy, with a particular focus on regional development policies. Spanning 30 European countries, EPRC research programmes have a strong emphasis on applied research and knowledge exchange, including the provision of policy advice to EU institutions and national and sub-national government authorities throughout Europe.

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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.