Reaction calculations

Now something completely different. I prepared myself help sheet to calculate masses of reagents needed for reactions. If we feed it with basic data it will calculate estimated mass of final product.

Click to download the file.

What was need for crating this?
I needed to run pretty complicated synthesis. I needed specific mass of final product. Instead of calculating every time everything from scratches I prepared this sheet.

We have to input basic information about reagents and each reaction in chain. All “input cells” are marked yellow. We need to put name of reagents, their masses in upper-left column and estimates about reactions: excesses we will use, yield we expect and “mass difference” below each partial reaction. “Mass difference” is difference between mass of final product and sum of masses of reagents – sometimes functional group is being exchanged or lost during reaction and this should be taken into account for correct calculations. In the end we have to declare amount of final product we want to synthesize.

Magic happens and masses of reagents are being calculated.

To better manage reactions I added place for noting temperature, dissolvent, catalysts etc.

As bonus in next sheet I’ve enclosed simple table for calculating masses of organic compounds. Once I worked with Maldi-TOF and custom-made compounds with known structure. So I needed to calculate accurate mass.

Was it worth?
Yes, it saved me some precious hours during me exchange abroad.

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