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A new model for predicting boiling points of alkanes
A general perception among researchers is that boiling points, which is a key property in the optimization of lubricant performance, are difficult to predict successfully using a single-parameter model. In this contribution, we propose a new graph parameter which we call, for lack of better terminol...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8688456/ https://www.ncbi.nlm.nih.gov/pubmed/34930927 http://dx.doi.org/10.1038/s41598-021-03541-z |
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author | Mukwembi, Simon Nyabadza, Farai |
author_facet | Mukwembi, Simon Nyabadza, Farai |
author_sort | Mukwembi, Simon |
collection | PubMed |
description | A general perception among researchers is that boiling points, which is a key property in the optimization of lubricant performance, are difficult to predict successfully using a single-parameter model. In this contribution, we propose a new graph parameter which we call, for lack of better terminology, the conduction of a graph. We exploit the conduction of a graph to develop a single-parameter model for predicting the boiling point of any given alkane. The model was used to predict the boiling points for three sets of test data and predicted with a coefficient of determination, [Formula: see text] and 0.6488, respectively. The accuracy of our model compares favourably to the accuracy of experimental data in the literature. Our results have significant implications on the estimation of boiling points of chemical compounds in the absence of experimental data. |
format | Online Article Text |
id | pubmed-8688456 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
spelling | pubmed-86884562021-12-22 A new model for predicting boiling points of alkanes Mukwembi, Simon Nyabadza, Farai Sci Rep Article A general perception among researchers is that boiling points, which is a key property in the optimization of lubricant performance, are difficult to predict successfully using a single-parameter model. In this contribution, we propose a new graph parameter which we call, for lack of better terminology, the conduction of a graph. We exploit the conduction of a graph to develop a single-parameter model for predicting the boiling point of any given alkane. The model was used to predict the boiling points for three sets of test data and predicted with a coefficient of determination, [Formula: see text] and 0.6488, respectively. The accuracy of our model compares favourably to the accuracy of experimental data in the literature. Our results have significant implications on the estimation of boiling points of chemical compounds in the absence of experimental data. Nature Publishing Group UK 2021-12-20 /pmc/articles/PMC8688456/ /pubmed/34930927 http://dx.doi.org/10.1038/s41598-021-03541-z Text en © The Author(s) 2021 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) . |
spellingShingle | Article Mukwembi, Simon Nyabadza, Farai A new model for predicting boiling points of alkanes |
title | A new model for predicting boiling points of alkanes |
title_full | A new model for predicting boiling points of alkanes |
title_fullStr | A new model for predicting boiling points of alkanes |
title_full_unstemmed | A new model for predicting boiling points of alkanes |
title_short | A new model for predicting boiling points of alkanes |
title_sort | new model for predicting boiling points of alkanes |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8688456/ https://www.ncbi.nlm.nih.gov/pubmed/34930927 http://dx.doi.org/10.1038/s41598-021-03541-z |
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