title: A Priori Estimation of Organic Reaction Yields.
abstract: A thermodynamically guided calculation of free energies of substrate and product molecules allows for the estimation of the yields of organic reactions. The non-ideality of the system and the solvent effects are taken into account through the activity coefficients calculated at the molecular level by perturbed-chain statistical associating fluid theory (PC-SAFT). The model is iteratively trained using a diverse set of reactions with yields that have been reported previously. This trained model can then estimate a priori the yields of reactions not included in the training set with an accuracy of ca. ±15 %. This ability has the potential to translate into significant economic savings through the selection and then execution of only those reactions that can proceed in good yields.
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University (USA).
authors.forename: Fateme S
authors.initials: FS
authors.lastname: Emami
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University (USA).
authors.forename: Amir
authors.initials: A
authors.lastname: Vahid
authors.affiliation: Department of Chemical and Biological Engineering, Northwestern University (USA).
authors.forename: Elizabeth K
authors.initials: EK
authors.lastname: Wylie
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw (Poland).
authors.forename: Sara
authors.initials: S
authors.lastname: Szymkuć
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw (Poland).
authors.forename: Piotr
authors.initials: P
authors.lastname: Dittwald
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw (Poland).
authors.forename: Karol
authors.initials: K
authors.lastname: Molga
authors.affiliation: Institute of Organic Chemistry, Polish Academy of Sciences, Warsaw (Poland). grzybor72@unist.ac.kr.|Department of Chemistry and the IBS Center for Soft and Living Matter, UNIST, Ulsan (South Korea). grzybor72@unist.ac.kr.
authors.forename: Bartosz A
authors.initials: BA
authors.lastname: Grzybowski
keywords: optimization; reaction yields; thermodynamics