Picture of person typing on laptop with programming code visible on the laptop screen

World class computing and information science research at Strathclyde...

The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

The Department also includes the iSchool Research Group, which performs leading research into socio-technical phenomena and topics such as information retrieval and information seeking behaviour.

Explore

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

Full text not available in this repository. Request a copy from the Strathclyde author

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.