Overview

The program requires first the quantities/qualities of all reaction components, followed by the work-up procedure. On this basis, it calculates automatically all other parameters (the data are extracted from the ChemExper database) and provides the final Ecoscale.

Steps to follow

1. Define the substrate/reagents and their amounts
2. Define the reaction product and its amount
3. Define the work-up procedure

Step 1. Define the substrate/reagents and their amounts

Enter in the "identifier" column a IUPAC name, molecular formula or CAS registry number and press the "TAB" key. A list of commercial products will pop-up and click on the product that matches the used quality. If the product is not present in the database, enter the molecular formula and press the "TAB" key. A window appears with the calculated molecular formula and molecular weight and click on the "Set MW" button to add the product.

Press the "+" button to add subsequent lines and products.

Enter the quantity of the product that is present in one equivalent (substrate) and, subsequently, enter all other quantities (g, ml or equivalent). During this procedure, the table will be updated automatically. If applicable, the level of purity can be changed in either weight percentages (%), molarity (mol/L) or loading (mmol/g), but keep in mind that all values will be changed accordingly. If this automatic change is not wanted; deselect the "Link" checkbox.

Step 2. Define the reaction product and its amount

Use the above described procedure to select the reaction product. After adding its quantity (in gram), the yield will be calculated automatically.

Step 3. Define the work-up procedure

During the procedure, the EcoScale table is gradually filled with an overview of all reaction components describing their nature (substrate, catalyst, (co)reagent, solvent, etc.), name, mmol, equivalent, boiling point, hazard symbol and price symbol. This information is used to calculate the penalty points for yield, price/availability and safety information. The remaining penalty points (technical set-up, temperature/time, workup and purification) are calculated by selecting the appropriate items in the “possible items” menu, which move to the “Selected items”. It is possible to select particular items multiple times and to remove items by clicking on it.

The calculated EcoScale appears in the green bar.