文章基本信息

标题：A Data Resource for Prediction of Gas-Phase Thermodynamic Properties of Small Molecules
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作者：William Bains ; Janusz Jurand Petkowski ; Zhuchang Zhan 等
期刊名称：Data
印刷版ISSN：2306-5729
出版年度：2022
卷号：7
期号：3
页码：1-19
DOI：10.3390/data7030033
语种：English
出版社：MDPI Publishing
摘要：The thermodynamic properties of a substance are key to predicting its behavior in physical and chemical systems. Speciﬁcally, the enthalpy of formation and entropy of a substance can be used to predict whether reactions involving that substance will proceed spontaneously under conditions of constant temperature and pressure, and if they do, what the heat and work yield of those reactionswould be. Prediction of enthalpy and entropy of substances is therefore of value for substances for which those parameters have not been experimentally measured. We developed a database of 2869 experimental values of enthalpy of formation and 1403 values for entropy for substances composed of stable small molecules, derived from the literature. We developed a model for predicting enthalpy of formation and entropy from semiempirical quantum mechanical calculations of energy and atom counts, and applied the model to a comprehensive database of 16,417 small molecules. The database of small-molecule thermodynamic properties will be useful for predicting the outcome of any process that might involve the generation or destruction of volatile products, such as atmospheric chemistry, volcanism, or waste pyrolysis. Additionally, the collected experimental thermodynamic values will be of value to others developing models to predict enthalpy and entropy.Dataset: 10.5281/zenodo.4661783.Dataset License: CC BY (SA).
关键词：thermodynamics;enthalpy of formation;entropy;free energy;database;prediction