Closing the balance by the CLOBAL procedure: Towards more accurate concentration, conversion and selectivity values

Activity Coefficients for Liquid Organic Reactions: Towards a Better Understanding of True Kinetics with the Synthesis of Jasmin Aldehyde as Showcase

“…The creation of in silico data is a common practice in literature when no experimental set-up is available [13,40]. Integration of CE (6)–(10), with updating the activity coefficients in every time step—see Section S.1 in the Supplementary Content—and implementing the initial conditions (11)–(13) gives the calculated responses for a reaction time of 8 h. Integration is performed via the Runge-Kutta method, see section S.2 in the Supplementary Content.…”

“…This work uses the reaction of benzaldehyde and 1-heptanal, which is an important aldol condensation reaction, in the production of α-pentyl cinnamaldehyde, as a test case. This fine chemical compound of jasmine odor is also known as ‘jasmine aldehyde’ and it is widely applied in the perfume industries [10,11,12,13]. Excellent experimental reports can be found in literature [12,14,15,16,17], see also Appendix A.…”