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Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures



Kavita M. Jeerage, Elijah Holland


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.
Industrial and Engineering Chemistry Research


partition coefficients, terpenoids


Jeerage, K. and Holland, E. (2020), Predicting Sorbent-Air Partition Coefficients for Terpenoids at Multiple Temperatures, Industrial and Engineering Chemistry Research, [online], (Accessed May 20, 2024)


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Created August 16, 2020, Updated October 22, 2020