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Détermination des paramètres thermodynamiques de transfert eau/n-octanol de barbituriques : application aux relations quantitatives

Authors
Journal
European Journal of Medicinal Chemistry
0223-5234
Publisher
Elsevier
Publication Date
Volume
24
Issue
1
Identifiers
DOI: 10.1016/0223-5234(89)90158-x
Keywords
  • Thermometric Titrimetry
  • Calorimetry Titration
  • Barbiturates
  • Thermodynamic Parameters Of Transfer (ΔG0T
  • ΔH0TandΔS0T)
  • Structure—Activity Relationships
Disciplines
  • Physics

Abstract

Abstract Thermometric titrimetry allows the determination of the three thermodynamic parameters of transfer ( ΔG 0 T , ΔH 0 T , and ΔS 0 T ) from water to n-octanol for barbiturates. The transfer is entropy driven when the substituents are saturated; when one is unsaturated, this entropy effect is less marked. For phenobarbital, enthalpy and entropy effects are cooperative. Quantitative structure—activity relationships analyzed with these data show no improvement when transfer enthalpy or entropy is used instead of transfer free energy (log P).

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