Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors.
Quantitative structure-property relationship (QSPR) models are developed to predict the logarithm of infinite dilution activity coefficient of hydrocarbons, oxygen containing organic compounds and halogenated hydrocarbons in water at 298.15 K. The description of the molecular structure in terms of quantum-connectivity descriptors allows to obtain more simple QSPR models because of the quantum-chemical and topological information coded in this type of descriptors. The models developed in this paper have fewer descriptors and better statistics than other models reported in literature. The current models allow a more transparent physical interpretation of the phenomenon in terms of intermolecular interactions which occur in solution and which explain the respective deviations from ideality.
Estrada
Ernesto
E
Complex Systems Research Group, X-rays Unit, RIAIDT, Edificio CACTUS, University of Santiago of Compostela, 15782, Santiago de Compostela, Spain.
Díaz
Gerardo A
GA
Delgado
Eduardo J
EJ
D006838:Hydrocarbons / Q000737:chemistry; D006846:Hydrocarbons, Halogenated / Q000737:chemistry; D015394:Molecular Structure; D009930:Organic Chemicals / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D021281:Quantitative Structure-Activity Relationship; D014867:Water / Q000737:chemistry*
D006838:Hydrocarbons; D006846:Hydrocarbons, Halogenated; D009930:Organic Chemicals; D014867:Water; D010100:Oxygen