Microsoft Excel's capabilities for analyzing data are

limited only by your creativity".

William W. Dorner

Determination of the Rate Constant

The Alkaline Hydrolysis of Esters can be monitored by

measuring the change in conductance of the reaction
mixture with time. The following example shows the
analysis of data, which were logged by a data
acquisition system (e.g. Cassy or Chembox / Chemex).

Excel File - Alkaline Hydrolysis of Ethyl Propionate

(Download)

Plot of conductivity    versus time  t

The first step in

creating a graph
using MS Excel
is entering the
experimental
data into a
worksheet. The
data should be
in adjacent
columns with
the x data in the
left column.

The pairs of
measured data
are highlighted.
This can be
done with the
mouse cursor or
via the keybord
(Table 1).
Table 1: Highlighting of the data pairs

Then  'Chart'  under the  'Insert'  menu is chosen. The Chart

Wizard takes you through four steps before it draws the graph.
 The selection of the  'Chart type'  - click on  XY(Scatter)  -
and the selection of the appropriate  'Chart sub-type' e.g.
'data points connected by smoothed lines without markers' 
are the most important steps  (Fig. 1).  In step 4 of the wizard,
click  'As new sheet',  and then click  'Finish'.

Figure 1: Selection of the chart type and the chart sub-type

Double click inside the colored graph area permits to remove the grey background.
Double-clicking on any element (label, data line, gridline, axis, etc.) will open up a
dialog box enabling the user to make extensive modifications in color, layout and
more - e.g. double-click on the axis activates the  'Format Axis'  dialog box allowing
to refine the format of each axis individually  ( Fig. 2).
 Figure 2: Line chart    plot of conductivity versus time t
Hydrolysis of ethyl propionate at   48.3 °C  (1)     52.1 °C   (2)    und    58.4 °C  (3)

Application of the second order kinetics

Conversion of the measured data

The alkaline ester hydrolysis is a reaction second order.

The value for    (e.g. 1,18)  is found in the table. Into the first cell  (e.g. F4),  which
is to obtain the value for  y = ln (0,5 * (0 - ) + 0,5) * 50 according to  
equation  (18)    Kinetic equations (Download), e.g. the following formula is entered

=LN(0,5*(B$4-1,18)/(B4-1,18)+0,5)*50
.
The formula is displayed in the formula bar  (Table 2)  when that cell is highlighted,
and the result of the formula is displayed in the actual cell. The bottom-right corner of
the active cell is drag down to tabulate the rest of the values.
 Table 2: Conversion of the experimental data and highlighting of columns
(Every tenth pair of measured values is taken into account)

Creating a second-order plot

Nonadjacent columns are highlighted using the following procedure  (Table 2):  Ar
first the  x-values (first column) are highlighted. Then, while holding down the
control key (CTRL) on the keyboard, the block containing the  y-values  is selected.
The columns of data highlighted must have exactly the same rows for each column.
Under the menu point  'Insert  Chart'  Excel is instructed to generate a chart from
the highlighted spreadsheet cells. In the present case it is suitable to choose the first
'Chart sub-type'  e.g.  'scatter without line'  (Fig. 3 and 4).
 Figure 3: Selection of the chart type and the chart sub-type

Figure 4: Second order kinetics plot according to  equation  (18)  Kinetische

Gleichungen (Download)
Graphical determination of the rate constant k

As shown in the scattergram  (Fig. 4)  the linear portion of the graph is apparent after
a induction phase. The appropriate worksheet data  (see Trend 1, 2 and 3 in Table
3)  are highlighted and copied.

Table 3: Highlighting the data pairs of the linear portion

Next the chart sheet is activated. In the  'Paste Special'  dialog  (Fig. 5)  under the
'Edit'  menu is made sure that the cells are added as   'New series'  and  'Values (Y)
in Columns'  are selected. Then the check box next to the statement  'Categories (X
Labels) in First Column'  is marked.
 Figure 5: 'Paste Special' dialog box

By clickng OK the new series of data will be added. On the chart the data series will
appear in a different color with different markings as data points  (Fig. 6)  1.

To get to the linear regression menu right click on the highlighted data points on the
chart. At the  'Add Trendline'  dialog box select  'Type'  tab and the  'Linear' 
option (see image below). Then select OK. A best fit straight line will be drawn
through the appropriate data points. If you want to edit the trendline, you can
doubleclick it to change its weight, color etc.

By right clicking on the trendline  'Format Trendline'  and the  'Options'  tab is
selected  (Fig. 6).  To extend the trend line beyond the first and last points of the
graph you must enter values in the forecast forward and backward boxes. At the
bottom, check  'Display equation on chart'.  Select OK. An equation in the form  y =
mx + b  is displayed on the chart. You can drag the text object to any place on the
chart so that you can better view it:  m  is the slope and  b  is the y-intercept. The
slope of the line corresponds to the value of the rate constant  k.
 Figure 6: Linear regression    adding a trendline    straight line equation

The Bromination of reactive Aromatics is followed by measuring the

change in absorbance with time.

Excel File - Bromination of Acetanilide (Download)

Suppose the reaction obeys a  pseudo first order rate law.  On that condition the
pseudo first order rate constant can be evaluated from a plot of absorbance versus
time. According to  equation  (7)  Kinetic equations (Download)  Excel is used to fit
a exponential curve to highlighted data points  (Fig. 7).  From the Chart menu choose
'Add Trendline'.  The type should be  'exponential'.  Under  'Options'  tab select
'Display equation on chart',  then click OK. The exponential trendline fits data to
the expression  y = A e - kx  where  k'  is the pseudo order rate constant  (Fig. 7).
 Figure 7: Bromination of acetanilide at different reaction temperatures
1:  12.6 °C     2:  17.5 °C     3:  23.5 °C
Plot of absorbance vs time    Evaluation of rate constant k'

k [ L · mol -1 · s
Messung T [ °C ] k' [ s-1 ] -1
]
1 12.6 0.0205 0.1093
2 17.5 0.0280 0.1493
3 23.5 0.0386 0.2059
Tab. 4: Calculation of the true rate constants k
(According to the reaction conditions: k = k' / 0.1875)

Arrhenius Equation- and Eyring Equation Calculator

Excel File - Determination of the activation parameters: activation
energy, frequency factor, activation enthalpy, Gibbs energy, activation
entropy - Bromination of Acetanilide

If the reaction temperatures and the corresponding rate constants (Tab. 4) are entered
into the table of Excel file  Activation parameter (Download), then all activation
parameters (Tab. 5) will be calculated and the ARRHENIUS and the EYRING plot
will be generated  (Fig. 8).
Tab. 5: Calculation of the activation parameters
 Fig. 8: ARRHENIUS (1) and EYRING plot (2)

A multiple series XY Chart with different x-axis data for each data can be generated 1
.in the same manner