ArticleJournal of computer-aided molecular design2006
Predicting infinite dilution activity coefficients of organic compounds in water by quantum-connectivity descriptors.
Article in Journal of computer-aided molecular design, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed, 17 citations in OpenAlex.
- Infinite Dilution Activity Coefficients as Constraints for Force Field Parametrization and Method Development.Journal of chemical theory and computation · 2019Article
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Authors and funding
3 authors at 2 institutions in 2 countries.
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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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