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Title: Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol
Author: Zêzere, Bruno
Buchgeister, Simon
Faria, Sofia Neto
Portugal, Inês
Gomes, José R. B.
Silva, Carlos M.
Keywords: Aldehydes
Chromatographic peak broadening technique
Diffusion coefficients
Experimental measurement
Machine Learning
Issue Date: 1-Dec-2022
Publisher: Elsevier
Abstract: For the accurate design, optimization and simulation of chemical processes limited by mass transfer kinetics it is important the knowledge of transport properties, namely, diffusion coefficients, D12. In this work, the D12 values of six unsaturated linear ketones (i.e., propanone, butanone, propan-2-one, propan-3-one, hexan-2-one and hexan-3-one) and three unsaturated linear aldehydes (i.e., butanal, pentanal and hexanal) in (compressed) liquid ethanol were measured at temperatures from 303.15 K to 333.15 K and pressures up to 150 bar. The D12 values of ketones are in the range of 1.28 × 10−5 – 2.89 × 10−5 cm2 s−1 and of the aldehydes are between 1.39 × 10−5 and 2.68 × 10−5 cm2 s−1. The general trends of D12 regarding temperature, pressure, Stokes-Einstein coordinate, and free volume are presented and discussed. The diffusivities of the various ketones position isomers and aldehyde/ketone isomers were statistically compared, being possible to conclude that the former ones exhibit indistinguishable diffusivities while different values appear for aldehydes/ketones isomers. Finally, five models and a machine learning algorithm from the literature were tested to predict/correlate the new data. It is suggested that the TLSM model should be the preferred approach for D12 prediction of linear unsaturated aldehydes and ketones in liquid compressed ethanol.
Peer review: yes
DOI: 10.1016/j.molliq.2022.120480
ISSN: 0167-7322
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DQ - Artigos

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