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• W4210848909 abstract "In this first of two contributions, the complex interplay of polar and associating interactions is systematically investigated in the phase behavior of binary mixtures comprising linear structural isomers of short-chain (C3) alcohols, C4 esters, and 2-butanone. Isobaric vapor–liquid equilibrium (VLE) data were measured at a pressure of 1.013 bar for nine binary systems, that is, 1-propanol/2-butanone, 1-propanol/2-propanol, 1-propanol/ethyl acetate, 1-propanol/methyl propionate, 1-propanol/propyl formate, 2-butanone/2-propanol, 2-butanone/ethyl acetate, 2-butanone/methyl propionate, and 2-butanone/propyl formate. The first six systems repeat measurements previously conducted by other authors, while the latter three constitute newly measured data and serve to fill current gaps in the reported literature. The sPC-SAFT equation of state was then utilized to predict the phase equilibria of the studied binary mixtures. Since these compounds exhibit strong polar, self-associating, and cross-associating (solvation) forces in their mixtures, the GV and JC polar terms were employed in the sPC-SAFT model to account for polarity effects. Furthermore, the so-called “N” scheme was used to assign an electron-donor association site to both the 2-butanone and C4 ester molecules, thereby accounting for their cross-association with alcohol molecules. The newly measured data expand the global VLE database, while the modeling results show that the consideration of both polar and solvation effects improves the performance of the sPC-SAFT model for prediction of the VLE of the relevant binary mixtures. With the constituent binaries now measured and modeled, the investigation will be extended to ternary mixtures of the same species in Part II." @default.
• W4210848909 created "2022-02-09" @default.
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• W4210848909 date "2022-02-08" @default.
• W4210848909 modified "2023-09-27" @default.
• W4210848909 title "Isobaric Vapor–Liquid Equilibria Measurements and Thermodynamic Modeling for the Systems Containing 2-Butanone, C₃ Alcohols, and C₄ Esters: Part I─Binary Mixtures" @default.
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• W4210848909 doi "https://doi.org/10.1021/acs.jced.1c00774" @default.
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