SnAr reaction

This dataset reports the e-factor for a nucleophilic aromatic substitution following the SnAr mechanism. Individual data points encode four process parameters for a flow reactor to run the reaction, along with the measured e-factor (defined as the ratio of the mass waste to the mass of product). 1

The dataset includes 67 samples with four parameters and one objective.

Feature	Kind	Settings	Description
residence_time	continuous	[ 0.5, 2.0]	residence time for flow apparatus [min]
morpholine_equiv	continuous	[ 1.0, 5.0]	morpholine equivalence
concentration	continuous	[ 0.1, 0.5]	concentration of reagents [M]
temperature	continuous	[60.0, 140.0]	temperature of the reactor [Celsius]

Objective	Kind	Goal
E-Factor	continuous	minimize

The dataset can be extracted from the supporting information of the publication: https://www.sciencedirect.com/science/article/pii/S1385894718312634

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.