Issue 19, 2011
From the journal:

Chemical Communications

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids†

Doris E. Braun,*a   Panagiotis G. Karamertzanisb  and  Sarah L. Pricea  

* Corresponding authors

a Department of Chemistry, University College London, 20 Gordon Street, London, UK
E-mail: d.braun@ucl.ac.uk, s.l.price@ucl.ac.uk
Fax: +44 (0)20 7679 7463
Tel: +44 (0)20 7679 4622

b Centre for Process Systems Engineering, Department of Chemical Engineering, Imperial College London, London SW7 2AZ, UK

Abstract

A study of two dihydroxybenzoic acid isomers shows that computational methods can be used to predict hydrate formation, the compound ∶ water ratio and hydrate crystal structures. The calculations also help identify a novel hydrate found in the solid form screening that validates this study.

Graphical abstract: Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

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Article information

DOI
https://doi.org/10.1039/C1CC10762C
Article type
Communication
Submitted
09 Feb 2011
Accepted
23 Mar 2011
First published
08 Apr 2011
This article is Open Access

Chem. Commun., 2011,47, 5443-5445

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Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

D. E. Braun, P. G. Karamertzanis and S. L. Price, Chem. Commun., 2011, 47, 5443 DOI: 10.1039/C1CC10762C

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