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dc.contributor.authorMahé, Nathalie
dc.contributor.authorNicolai, Beatrice
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorPerrin, Marc Antoine
dc.contributor.authorDo, Bernard
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorCéolin, René
dc.contributor.authorRietveld, Ivo B.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear
dc.date.accessioned2013-11-25T16:53:27Z
dc.date.created2013-05-20
dc.date.issued2013-05-20
dc.identifier.citationMahé, N. [et al.]. Solid-state properties and dehydration behavior of the active pharmaceutical ingredient potassium guaiacol-4-sulfonate. "Crystal growth and design", 20 Maig 2013, vol. 13, núm. 7, p. 3028-3035.
dc.identifier.issn1528-7483
dc.identifier.urihttp://hdl.handle.net/2117/20757
dc.description.abstractPotassium guaiacolsulfonate is an active pharmaceutical ingredient that has been in use for more than a century, and it is still widely used in cough syrups. Nonetheless, no crystal structure has ever been determined to facilitate quality control. This is all the more surprising because two isomers are known to exist. A commercial sample has been studied by X-ray diffraction and thermogravimetric methods. It consists of potassium guaiacol-4-sulfonate, and it crystallizes in the monoclinic space group C2/c as a hemihydrate. The crystals exhibit uniaxial negative thermal expansion, and the electrostatic forces between the ions appear to be the major driving force of the observed displacements. Dehydration of the hemihydrate was observed above 380 K. The anhydrate has a structure similar to the hemihydrate with almost the same unit cell parameters. The dehydration kinetics points to a displacive mechanism; water molecules are located in channels, through which they leave the crystal. The structural readjustments that occur to accommodate the loss of water are driven by electrostatic interactions between the ions similar to the displacements observed for thermal expansion. Under ambient conditions (and humidity), the anhydrate is not stable and transforms into the hemihydrate.
dc.format.extent8 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Ciències de la salut::Medicina::Farmacologia
dc.subjectÀrees temàtiques de la UPC::Física::Física molecular
dc.subject.lcshPotassium sulphate
dc.subject.lcshPharmaceutical chemistry
dc.titleSolid-state properties and dehydration behavior of the active pharmaceutical ingredient potassium guaiacol-4-sulfonate
dc.typeArticle
dc.subject.lemacFarmacologia
dc.subject.lemacFísica molecular
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1021/cg400427v
dc.relation.publisherversionhttp://pubs.acs.org/doi/abs/10.1021/cg400427v
dc.rights.accessRestricted access - publisher's policy
local.identifier.drac12718594
dc.description.versionPostprint (published version)
dc.date.lift10000-01-01
local.citation.authorMahé, N.; Nicolai, B.; Del Barrio, M.; Perrin, M.; Do, B.; Tamarit, J.; Céolin, R.; Rietveld, I.R.
local.citation.publicationNameCrystal growth and design
local.citation.volume13
local.citation.number7
local.citation.startingPage3028
local.citation.endingPage3035


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