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

Jean-Baptiste Arlin, Alastair J. Florence, Andrea Johnston, Alan R. Kennedy, Gary J. Miller, Kirsty Patterson

Research output: Contribution to journalArticle

35 Citations (Scopus)

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.

LanguageEnglish
Pages1318-1327
Number of pages10
JournalCrystal Growth and Design
Volume11
Issue number4
DOIs
Publication statusPublished - Apr 2011

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Alkaline Earth Metals
Alkaline earth metals
alkaline earth metals
Benzoates
solubility
Solubility
Salts
salts
solid state
Cations
Positive ions
cations
Hydration
halides
Anions
hydration
resources
polarity
Hydrogen bonds
Negative ions

Keywords

  • sulfonatedf monoazo dyes
  • crystal structures
  • aqueuos solubility
  • drugs
  • acids
  • complexes
  • lamotrigine

Cite this

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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.",
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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; Florence, Alastair J.; Johnston, Andrea; Kennedy, Alan R.; Miller, Gary J.; Patterson, Kirsty.

In: Crystal Growth and Design, Vol. 11, No. 4, 04.2011, p. 1318-1327.

Research output: Contribution to journalArticle

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