Acid-Base Tool

Navigation

At the top of each page, is a set of tabs that allow you to navigate to other pages:

On the top left of each page, there is a three-lined button. Selecting this button will reveal filtering options related to that page.

At the bottom of each page, there are various action buttons. “Undo” will remove the last applied filter. “Reset” will remove all filters. “Download” exports all acids and bases. The downloaded list is impacted by any currently applied filters.

Filters

To view all possible filters, click Filter Summary.

Functional Groups

Before any filters are applied, this page will show a distribution of the available Acids (Blue) and Bases (Yellow) across pKa values. Note that materials without a pKa (MeCN) in the dataset will only be seen on the “Acid-Base List” tab.

Clicking the button in the top right pops open a screen that allows you to filter by functional group. Filters can be combined. All filters selected will apply automatically.

The options at the bottom of the page redo and undo the latest filter or reset all applied filters.

Physical Properties

This page provides numerical filters for physical properties. Filters can be adjusted by the slider, or by selecting the value and typing in an entry.

EHS, Clean Chemistry, and Greenness

These pages graphically display materials across pKa values (Water and MeCN) with each material color coded to reflect how it is scored. The EHS page reflects the EHS scores, the Clean Chemistry page reflects the clean chemistry scores, and the Combined Scope page reflects the greeness scores.

On each page, materials can be filtered with a slider option or by selecting the minimum or maximum and typing a desired score range. These filters can be stacked with functional group and/or physical property filters previously applied.

See Green Chem., 2015, 17, 945-949 for further details on scoring.

Acid-Base List

The Acid-Base list shows all the acids and bases, including those that might not appear on the graphical distribution. By default, this page shows all Acids and Bases in the dataset. There are 249 materials in the current version of the tool. Note that some materials that are present on the Acid-Base list are not seen on the graphical distribution.

Filters applied on other pages will also be applied to the Acid-Base List

To see the full unfiltered list of acids and bases, use the reset button at the bottom of the screen. To download the list of acids and bases, select download.

Filter Summary

This page contains all possible filter selections in the tool. This is a useful place to start when applying multiple filters.

To apply a fliter, click the drop-down for the filter of interest to reveal the options.

In the Acid-Base drop down, selecting “All” will show all Acids and Bases, selecting “Acid” will only show acids, and selecting “Base” will only show bases.

In the functional group category, selecting “All” will show materials with or without the functional group, selecting “N” will show only materials without the functional group, and selecting “Y” will show only materials with the functional group.

Boiling point, melting point, and logP ranges can be toggled with the slider or by typing in desired values. All other physical properties, EHS scores, Clean Chemistry scores, and the combined scope can be filtered through drop down menus.

Multiple filters can be combined.