ArticleMolecules (Basel, Switzerland)2021
Calculation of the Vapour Pressure of Organic Molecules by Means of a Group-Additivity Method and Their Resultant Gibbs Free Energy and Entropy of Vaporization at 298.15 K.
Article in Molecules (Basel, Switzerland), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Molecular insights into volatile organic compound sensing and signaling in plants.The Plant journal : for cell and molecular biology · 2026Review
- Estimation of the Vaporization Enthalpies and Vapor Pressures of α-Tocopherol and ΔMolecules (Basel, Switzerland) · 2024Article
- Comment on Naef, R.; Acree, W.E., Jr. Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group Additivity Method.Molecules (Basel, Switzerland) · 2024Article
- Comment on Naef, R.; Acree, W.E., Jr. Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules.Molecules (Basel, Switzerland) · 2023Article
- Cyclic Acetals as Novel Long-Lasting Mosquito Repellents.Journal of agricultural and food chemistry · 2023Article
- Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Standard Heat of Combustion and Formation of Organic Molecules.Molecules (Basel, Switzerland) · 2021Article
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2 authors.
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Abstract
The calculation of the vapour pressure of organic molecules at 298.15 K is presented using a commonly applicable computer algorithm based on the group-additivity method. The basic principle of this method rests on the complete breakdown of the molecules into their constituting atoms, further characterized by their immediate neighbour atoms. The group contributions are calculated by means of a fast Gauss-Seidel fitting algorithm using the experimental data of 2036 molecules from literature. A ten-fold cross-validation procedure has been carried out to test the applicability of this method, which confirmed excellent quality for the prediction of the vapour pressure, expressed in log(pa), with a cross-validated correlation coefficient Q
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