App Outline

Calculations:

Reversible Irreversible

● Reversible 1st order ● Half life

● Reversible 2nd order ● Irreversible unimolecular 1st order
● ● Irreversible bimolecular 2nd order
● u
c
Algorithm:

1. User enters what type of reaction: “Reversible” or “Irreversible”

2. If reversible, user chooses “First order” or “Second Order”

2.1. If “First order”, User inputs values for reactant coefficient (variable name=A) and
product coefficient (variable name=B).

2.2 User inputs if how many values (variable name= z) for x(time, t), and
y(concentration, Ca). (Note: time and concentration are all increasing)

2.3 User inputs the values for time (variable names: t1, t2, t3,..., tz) and concentration
(variable names: Ca1, Ca2,...,Caz, note: the number of Ca and t variable depends on
your z ), initial concentration (Cao, the initial concentration is also the first value of Ca at
the table) Concentration of reactant at equilibrium (Cae), and the initial concentration of
product (Cro).

● Formula for y=mx+b

𝐶𝑎 𝐶𝑟𝑜 𝐴
1− +
𝐶𝑎𝑜
ln( 𝐶𝑎𝑜−𝐶𝑎𝑒 )=𝐾1 𝐶𝑟𝑜 𝐶𝑎𝑜 𝐵
𝐴𝐶𝑎𝑜−𝐶𝑎𝑟 𝑡
+
𝐶𝑎𝑜 𝐶𝑎𝑜 𝐵 𝐶𝑎𝑜

where,

𝐶𝑎
1−
𝐶𝑎𝑜
y= ln( 𝐶𝑎𝑜−𝐶𝑎𝑒 )
𝐶𝑎𝑜
𝐶𝑟𝑜 𝐴
+
𝐶𝑎𝑜 𝐵
m=𝐾1 𝐶𝑟𝑜 𝐴𝐶𝑎𝑜−𝐶𝑎𝑟
+
𝐶𝑎𝑜 𝐵 𝐶𝑎𝑜

x=t
 𝐶𝑟𝑜 𝐴𝐶𝑎𝑜−𝐶𝑎𝑟
+
Therefore 𝐾1 = 𝑚 𝐶𝑎𝑜 𝐶𝑟𝑜
𝐵 𝐶𝑎𝑜
𝐴 and through the equilibrium equation we can obtain
+
𝐶𝑎𝑜 𝐵
𝐶𝑎𝑜−𝐶𝑎𝑟
1−
𝐶𝑎𝑜
K2 from 𝐾2 = 𝐾1 𝐶𝑟𝑜 𝐶𝑎𝑜−𝐶𝑎𝑟
+
𝐶𝑎𝑜 𝐶𝑎𝑜

2.4 The output are the values of K1 and K2 which is shown

If Irreversible “Half Life” or “Unimolecular first order” or “Bimolecular second order”