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Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors

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Abstract

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.

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Acknowledgments

The authors acknowledge the financial support received from FONDECYT, project No 7020464. EE thanks “Ramón y Cajal” program, Spain for partial financial support.

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Authors and Affiliations

  1. Complex Systems Research Group, X-rays Unit, RIAIDT, Edificio CACTUS, University of Santiago of Compostela, 15782, Santiago de Compostela, Spain

    Ernesto Estrada

  2. Theoretical and Computational Chemistry Group (QTC), Faculty of Chemical Sciences, Universidad de Concepción, Casilla 160-C, Concepción, Chile

    Gerardo A. Díaz & Eduardo J. Delgado

Authors
  1. Ernesto Estrada
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  2. Gerardo A. Díaz
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  3. Eduardo J. Delgado
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Correspondence to Eduardo J. Delgado.

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Estrada, E., Díaz, G.A. & Delgado, E.J. Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors. J Comput Aided Mol Des 20, 539–548 (2006). https://doi.org/10.1007/s10822-006-9079-6

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  • DOI: https://doi.org/10.1007/s10822-006-9079-6

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