Qspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting

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dc.contributor.authorPablo R. Duchowicz
dc.contributor.authorEduardo A. Castro
dc.contributor.authorAndrey A. Toropov
dc.coverage.spatialBolivia
dc.date.accessioned2026-03-22T16:39:31Z
dc.date.available2026-03-22T16:39:31Z
dc.date.issued2002
dc.descriptionCitaciones: 3
dc.description.abstractA particular sort of variable descriptor is employed to correlate structure and normal boiling points of acyclic carbonyl compounds comprising mono- and dialdehydes, mono- and diketones, keto aldehydes, and esters of monocarboxylic acids with various degrees of branching but devoid of hydrogen bonding. Results are compared with other data derived from a study made in terms of five "rigid" topological indices and they show the advantages of resorting to flexible molecular descriptors to attain accurate enough predictions. Some possible extensions of the method are pointed out.
dc.identifier.urihttps://papers.ssrn.com/sol3/papers.cfm?abstract_id=2969228
dc.identifier.urihttps://andeanlibrary.org/handle/123456789/59539
dc.language.isoen
dc.publisherRELX Group (Netherlands)
dc.relation.ispartofSSRN Electronic Journal
dc.sourceUniversidad Nacional de La Plata
dc.subjectBoiling point
dc.subjectWeighting
dc.subjectQuantitative structure–activity relationship
dc.subjectBranching (polymer chemistry)
dc.subjectChemistry
dc.subjectHydrogen bond
dc.subjectComputational chemistry
dc.subjectsort
dc.subjectMathematics
dc.titleQspr Modeling of Normal Boiling Point of Aldehydes, Ketones and Esters by Means of Nearest Neighboring Codes Correlation Weighting
dc.typearticle

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