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Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures

Published

Author(s)

Kavita M. Jeerage, Elijah Holland

Abstract

Partition coefficients describe the relative concentration of a chemical equilibrated between two phases. In the design of air samplers, the sorbent-air partition coefficient is a critical parameter, as is the ability to extrapolate or predict partitioning at a variety of temperatures. Our specific interest is the partitioning of plant-derived terpenes (hydrocarbons formed from isoprene building blocks) and terpenoids (with oxygen-containing functional groups) in polydimethylsiloxane (PDMS) sorbents. To predict K_(PDMS⁄AIR) as a function of temperature for compounds containing carbon, hydrogen, and oxygen, we develop a group contribution model with 360 training compounds that explicitly incorporates the van’t Hoff equation. We validate the model at 100 °C with K_(PDMS⁄AIR) values for fifty C10 compounds not included in the model’s training data. We also compare model predictions with limited K_(PDMS⁄AIR) values measured at 25 °C and by extrapolating K_(PDMS⁄AIR) to 20 °C – 40 °C, which is outside the temperature range of the training data.
Citation
Industrial and Engineering Chemistry Research
Volume
59
Issue
37

Keywords

partition coefficients, terpenoids

Citation

Jeerage, K. and Holland, E. (2020), Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures, Industrial and Engineering Chemistry Research, [online], https://doi.org/10.1021/acs.iecr.0c02190 (Accessed July 6, 2022)
Created August 16, 2020, Updated October 22, 2020