3.2.2           Stoichiometric equation

After confirming the synthesis‘ name with OK, for ensuring a correct calculation of the material flows, in the following window you first must input the stoichiometric equation (Figure 3 a).

The considered synthesis of 4-methoxyacetophenone, according to the literature indicated in chapter 3.2.1, is based on the following stoichiometry.

Scheme 1 Stoichiometry of the synthesis of 4-methoxyacetophenone

In the register sheets SUBSTRATES, PRODUCTS, and COUPLED PRODUCTS you input the substances taken part with their appropriate stoichiometric coefficients of Scheme 1 and their formulas (Figure 3 b – d). By clicking the buttons MORE and FEWER, the number of substances and coupled products can be varied. If the data of particular compounds is already present in the internal list of substances (refer to chapter 3.5), they can be merged here by clicking the button IMPORT (refer to chapter 3.6), so that name of substance, formula, and material parameter are already present and must not be input once, again. More details concerning the topic substance list are explained in these chapters.

a)

b)

c)

d)

Figure 3   Input of the stoichiometric equation of a synthesis

The substrate to which the yield, as well as a possibly determined conversion, are refered – the so called key substrate – will be marked with a blue point (click to the left of IMPORT). By clicking OK after complete input of substrates, product, and coupled products, the correctness of the stoichiometric equation will be checked internally and determined for the synthesis‘ name constantly. If, subsequently, a modification of the stoichiometric equation or the determination of the key substrate is necessary, you will have to input a completely new synthesis including all data by clicking NEW (Figure 2). Therefore, already during the input of the stoichiometry of the equation, you absolutely have to pay attention to the correct allocation of the key substrate.

 

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