N-benzylation

This dataset reports the yield of undesired product (impurity) in an N-benzylation reaction. Four conditions of this reaction performed in a flow reactor can be controlled to minimize the yield of impurity. 1

The dataset includes 73 samples with four parameters and one objective.

Feature	Kind	Settings	Description
flow rate	continuous	[ 0.2, 0.4]	flow rate [mL/min]
ratio	continuous	[ 1, 5]	benzyl bromide equivalents
solvent	continuous	[ 0.5, 1.0]	solvent equivalents
temperature	continuous	[ 110, 150]	reaction temperature [Celsius]

Objective	Kind	Goal
yield of impurity	continuous	minimize

Reference

1

A.M. Schweidtmann, A.D. Clayton, N. Holmes, E. Bradford, R.A. Bourne, A.A. Lapkin. Machine learning meets continuous flow chemistry: Automated optimization towards the Pareto front of multiple objectives. Chem. Eng. J. 352 (2018) 277-282.