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      Modeling the Thermodynamic Properties of Saturated Lactones in Nonideal Mixtures with the SAFT-γ Mie Approach

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          Abstract

          The prediction of the thermodynamic properties of lactones is an important challenge in the flavor, fragrance, and pharmaceutical industries. Here, we develop a predictive model of the phase behavior of binary mixtures of lactones with hydrocarbons, alcohols, ketones, esters, aromatic compounds, water, and carbon dioxide. We extend the group-parameter matrix of the statistical associating fluid theory SAFT-γ Mie group-contribution method by defining a new cyclic ester group, denoted cCOO. The group is composed of two spherical Mie segments and two association electron-donating sites of type e 1 that can interact with association electron-accepting sites of type H in other molecules. The model parameters of the new cCOO group interactions (1 like interaction and 17 unlike interactions) are characterized to represent target experimental data of physical properties of pure fluids (vapor pressure, single-phase density, and vaporization enthalpy) and mixtures (vapor–liquid equilibria, liquid–liquid equilibria, solid–liquid equilibria, density, and excess enthalpy). The robustness of the model is assessed by comparing theoretical predictions with experimental data, mainly for oxolan-2-one, 5-methyloxolan-2-one, and oxepan-2-one (also referred to as γ-butyrolactone, γ-valerolactone, and ε-caprolactone, respectively). The calculations are found to be in very good quantitative agreement with experiments. The proposed model allows for accurate predictions of the thermodynamic properties and highly nonideal phase behavior of the systems of interest, such as azeotrope compositions. It can be used to support the development of novel molecules and manufacturing processes.

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          Perturbed-Chain SAFT:  An Equation of State Based on a Perturbation Theory for Chain Molecules

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            Phase equilibria of associating fluids

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              New reference equation of state for associating liquids

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                Author and article information

                Journal
                J Chem Eng Data
                J Chem Eng Data
                je
                jceaax
                Journal of Chemical and Engineering Data
                American Chemical Society
                0021-9568
                1520-5134
                10 November 2023
                08 February 2024
                : 69
                : 2 , In Honor of Gabriele Sadowski
                : 650-678
                Affiliations
                []Department of Chemical Engineering, Sargent Centre for Process Systems Engineering, Institute for Molecular Science and Engineering, Imperial College London , South Kensington Campus, London SW7 2AZ, United Kingdom
                Author notes
                Author information
                https://orcid.org/0000-0002-4089-0218
                https://orcid.org/0000-0002-8442-119X
                https://orcid.org/0000-0002-4573-7722
                https://orcid.org/0000-0002-8029-8868
                https://orcid.org/0000-0002-4902-4156
                Article
                10.1021/acs.jced.3c00358
                10859965
                38352073
                9e243d8a-ed54-4d22-802b-bda12f84c927
                © 2023 The Authors. Published by American Chemical Society

                Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained ( https://creativecommons.org/licenses/by/4.0/).

                History
                : 13 June 2023
                : 30 August 2023
                Funding
                Funded by: Eli Lilly and Company, doi 10.13039/100004312;
                Award ID: NA
                Funded by: Royal Academy of Engineering, doi 10.13039/501100000287;
                Award ID: RCSRF18193
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: GR/T17595
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: GR/N35991
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/T005556/1
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/S020357/1
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/P006965/1
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/P006965
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/J014958/1
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/I033459/1
                Funded by: Engineering and Physical Sciences Research Council, doi 10.13039/501100000266;
                Award ID: EP/E016340
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                Article
                Custom metadata
                je3c00358
                je3c00358

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