A novel atomic contribution model for the standard chemical exergies of organic compounds

摘要

The goal of this study was to propose, a general, yet simple and accurate model for the estimation of the standard molar chemical exergies of various organic compounds, often used in the industries. With this goal in mind, for the first time in literature, the atomic contribution approach was considered, and the feasibility of adopting such a simple method to calculate chemical exergies was investigated. A large data bank, consisting of 4129 organic compounds from wide ranges of families, was gathered from the literature, and divided into training and test datasets. Upon investigating various functionalities, and optimizing using the training databank, two atomic contribution models were proposed to calculate the standard enthalpy and entropy of formation, from which, the standard molar chemical exergy of a compound is calculated. The AARD% value for estimating the standard molar chemical exergy of the entire database, consisting of both the training and testing datasets, was 0.64%, which shows not only the feasibility of applying the atomic contribution approach for the calculation of this property, but also high accuracy as compared to more tedious literature models. Since the proposed models require knowledge of only the chemical formula and the normal boiling point of the desired compound, it is indeed in line with our purpose of simplicity and generality, and can easily be incorporated into computer codes. Considering that it is also global and quite accurate, this model even has great potential to be used in energy and chemical-related software. (C) 2019 Elsevier B.V. All rights reserved.