Unifac

XLUNIFAC version 1.
0
is a program to calculate activity coefficients
of liquids using the UNIFAC model
Copyright (C) 2000 Preben Randhol and Hilde K Engelien
This program is free software; you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
see the GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
To contact Preben Randhol write an e-mail to randhol@pvv.org

Welcome to XLUNIFAC version 1.0.
Here is a short introduction to the use of this program. Please refer to the
documentation for more information about the use of this program and the
UNIFAC model used in this program
Navigation
This workbook is divided into several worksheets. In order to jump to a

specific worksheet just press on the tab on the bottom of the window with the
name of the worksheet you seek. For instance if you want to look at the
combinatorial calculations just press the tab named "Calc Combinatorial Part".
If you do not see the tab you are looking for you can scroll the row of tabs by
pressing the arrows left of all the tabs, until the tab appears.
Calculation
To calculate activity coefficients you must first input the components, their
mole fractions and the temperature. To do this you have to go to the
worksheet named "Calculation".
A mixture can contain up to 15 components. To specify a component you press the

button with the arrow and choose the component from the list. Note that the
component needs to have been pre-defined in the "Define Component" worksheet.
You can also click in the field to the left of the button and start typing the
name of the component until it appears in that field.
Now you can specify the mole fractions of the components. It is possible to
input up to 5 different mixtures of the components chosen. These will be
calculated simultaneously. If you for a component choose a mole fraction equal
to zero, it will cancel out in the calculations and the activity coefficient
will not be calculated for that component. So if you want to calculate one
mixture with and one without a component you can set the component's mole
fraction in the one mixture to zero and the desired mole fraction in the other
mixture and then calculate the results.
After entering the mole fractions you must also enter the temperature, in
Kelvin, for the calculation.
Now you simply press the key marked F9 on your keyboard to calculate
the activity coefficients and the results appear at the bottom of the
Calculation worksheet. Note that if you have just selected a component you
need to press with the mouse somewhere else in the worksheet before pressing F9.
If you want to look at the intermediate calculations such as the combinatorial

and residual part of the activity coefficient, simply click on the appropriate
tab. For example if you want to look at the the residual part you click on the
tab marked "Calc Residual Part".
To understand the tables in the "Calc Residual Part (Pure)" worksheet you will
have to compare the subgroup table with the other tables to find out which
subgroup the variables are calculated. This does not apply for the residual
part of the activity coefficient.
Defining new components
To add a new component you need to press the tab marked "Define Component".
In this worksheet you will find a long table where components are defined.
To add a new component you need to go to the first empty name field. Please
note that you must not skip a name field when adding a new component. The
reason is that the program only reads this table until it reaches an empty name
field due to speed considerations of the calculations.
To define the component you enter its name in the yellow name field and then in
the row below you start defining the subgroups of the component. A list of the
names of the various subgroups can be found in the worksheet labelled "Table
Rk, Qk". You type in the name of the first subgroup and then in the cell
directly below you specify how many of that subgroup is present in the
component. Then you give the next subgroup and so on. So if you wanted to
define the component benzene you would have to write subgroup name ACH and that
there are 6 of that subgroup in benzene. Note that the subgroups must be
defined from the left to the right without skipping any cells as the program
only reads until it encounters an empty cell.
Now it is very important that you SAVE the workbook. After that you must press
the key F9 on your keyboard so that the program can read your new component.
This may take some time for the program to finish.
Adding a new subgroup
To add a new subgroup go to the worksheet "Table Rk,Qk''. Here you will find
a rather long table of main groups, subgroups and Rk and Qk parameters.
Go to the right cell in the table where the new subgroup should go and enter
its name as well as its Rk and Qk parameters and the number of the main group
it is part of. Note that if the main group is also new, you will have to add
the interaction parameters as well as explained in the next subsection.
Be sure to put the subgroup in the right place according to the literature
tables. It is not arbitrary where you place it.
Now SAVE the workbook and then press the key F9 on your keyboard.
Adding interaction parameters
You add the interaction parameters in the worksheet "Table Interaction". In

this worksheet there is a large table of interaction parameters. Remember that
amn =/= anm so you will have to enter both interaction parameters for main
group m and n.
The name of the main group can be defined right before the first column in the
m'th row. The name will then be automatically copied in the m'th column in the row
just over the first row.
Now SAVE the workbook and then press the key F9 on your keyboard.
Components Molefractions (of up to five different mixtures) Temperature
No Do not choose "[n/a]" 1 2 3 4 5
1 17 4.7000E-02 T= 307 K
2 13 9.5300E-01
3 -1
4 -1
5 -1
6 -1 Press the F9 key
7 -1
8 -1 to calculate the result
9 -1 NB: After selecting a component, you must
10 -1 click in this sheet before pressing F9
11 -1
12 -1
13 -1
14 -1
15 -1
S( x_i ) 1.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
ln gi Activity coefficient, g i
No 1 2 3 4 5 1 2 3 4 5
1 #VALUE! #VALUE!
2 #VALUE! #VALUE!
3
4
5
6
7
8
9
10
11
12
13
14
15
Component Table
Name: water r: #VALUE!

Sub group: H2O
No of subgr: 1
#VALUE! -1 -1 -1 -1
Name: benzene r: #VALUE!
Sub group: ACH
No of subgr: 6
#VALUE! -1 -1 -1 -1
Name: ethanol r: #VALUE!
Sub group: CH3 CH2 OH
No of subgr: 1 1 1
#VALUE! #VALUE! #VALUE! -1 -1
Name: n-Pentane r: #VALUE!
Sub group: CH3 CH2
No of subgr: 2 3
#VALUE! #VALUE! -1 -1 -1
Name: acetone r: #VALUE!
Sub group: CH3 CH3CO
No of subgr: 1 1
#VALUE! #VALUE! -1 -1 -1
Name: methanol r: #VALUE!
Sub group: CH3OH
No of subgr: 1
#VALUE! -1 -1 -1 -1
Name: 2-propanol r: #VALUE!
Sub group: CH3 CH OH
No of subgr: 2 1 1
#VALUE! #VALUE! #VALUE! -1 -1
Name: r: 0
Sub group:
No of subgr:
-1 -1 -1 -1 -1
Name: r: 0
Sub group:
No of subgr:
-1 -1 -1 -1 -1
Name: r: 0
Sub group:
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-1 -1 -1 -1 -1
Name: r: 0
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q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
q: 0 l: 1 Sum vk: 0
-1 -1 -1 -1 -1 -1
Table over R and Q values for subgroups
Main group Subgroup Group name Rk Qk

1 1 CH3 0.9011 0.848
1 2 CH2 0.6744 0.540
1 3 CH 0.4469 0.228
1 4 C 0.2195 0.000
2 5 CH2=CH 1.3454 1.176
2 6 CH=CH 1.1167 0.867
2 7 CH2=C 1.1173 0.988
2 8 CH=C 0.8886 0.676
2 9 C=C 0.6605 0.485
3 10 ACH 0.5313 0.400
3 11 AC 0.3652 0.120
4 12 ACCH3 1.2663 0.968
4 13 ACCH2 1.0396 0.660
4 14 ACCH 0.8121 0.348
5 15 OH 1.0000 1.200
6 16 CH3OH 1.4311 1.432
7 17 H2O 0.9200 1.400
8 18 ACOH 0.8952 0.680
9 19 CH3CO 1.6724 1.488
9 20 CH2CO 1.4457 1.180
10 21 CHO 0.9980 0.948
11 22 CH3COO 1.9031 1.728
11 23 CH2COO 1.6764 1.420
12 24 HCOO 1.2420 1.188
13 25 CH3O 1.1450 1.088
13 26 CH2O 0.9183 0.780
13 27 CH-O 0.6908 0.468
13 28 FCH2O 0.9183 1.100
14 29 CH3NH2 1.5959 1.544
14 30 CH2NH2 1.3692 1.236
14 31 CHNH2 1.1417 0.924
15 32 CH3NH 1.4337 1.244
15 33 CH2NH 1.2070 0.936
15 34 CHNH 0.9795 0.624
16 35 CH3N 1.1865 0.940
16 36 CH2N 0.9597 0.632
17 37 ACNH2 1.0600 0.816
18 38 C5H5N 2.9993 2.113
18 39 C5H4N 2.8332 1.833
18 40 C5H3N 2.6670 1.553
19 41 CH3CN 1.8701 1.724
19 42 CH2CN 1.6434 1.416
20 43 COOH 1.3013 1.224
20 44 HCOOH 1.5280 1.532
21 45 CH2Cl 1.4654 1.264
21 46 CHCl 1.2380 0.952
21 47 CCl 1.0060 0.724
22 48 CH2Cl2 2.2564 1.988
22 49 CHCl2 2.0606 1.684
22 50 CCl2 1.8016 1.448
23 51 CHCl3 2.8700 2.410
23 52 CCl3 2.6401 2.184
24 53 CCl4 3.3900 2.910
25 54 ACCl 1.1562 0.844
26 55 CH3NO2 2.0086 1.868
26 56 CH2NO2 1.7818 1.560
26 57 CHNO2 1.5544 1.248
27 58 ACNO2 1.4199 1.104
28 59 CS2 2.0570 1.650
29 60 CH3SH 1.8770 1.676
29 61 CH2SH 1.6510 1.368
30 62 FURFURAL 3.1680 2.481
31 63 (CH2OH)2 2.4088 2.248
32 64 I 1.2640 0.992
33 65 BR 0.9492 0.832
34 66 CH-trip-C 1.2920 1.088
34 67 C-trip-C 1.0613 0.784
35 68 Me2SO 2.8266 2.472
36 69 ACRY 2.3144 2.052
37 70 Cl(C=C) 0.7910 0.724
38 71 ACF 0.6948 0.524
39 72 DMF-1 3.0856 2.736
39 73 DMF-2 2.6322 2.120
40 74 CF3 1.0406 1.380
40 75 CF2 1.0105 0.920
40 76 CF 0.6150 0.460
41 77 COO 1.3800 1.200
42 78 SiH3 1.6035 1.263
42 79 SiH2 1.4443 1.006
42 80 SiH 1.2853 0.749
42 81 Si 1.0470 0.410
43 82 SiH2O 1.4838 1.062
43 83 SiHO 1.3030 0.764
43 84 SiO 1.0440 0.466
44 85 NMP 3.9810 3.200
45 86 tert-N 0.2854 0.092
46 87 AMIDE 1.4660 1.336
47 88 CON(Me)2 2.8590 2.428
47 89 CONMeCH2 2.6320 2.120
47 90 CON(CH2)2 2.4050 1.812
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
Table over main group interaction parameters a
n 1 2 3 4 5
m Name CH2 C=C ACH ACCH2 OH
1 CH2 0 86.02 61.13 76.5 986.5
2 C=C -35.36 0 38.81 74.15 524.1
3 ACH -11.12 3.446 0 167 636.1
4 ACCH2 -69.7 -113.6 -146.8 0 803.2
5 OH 156.4 457 89.6 25.82 0
6 CH3OH 16.51 -12.52 -50 -44.5 249.1
7 H2O 300 496.1 362.3 377.6 -229.1
8 ACOH 275.8 217.5 25.34 244.2 -451.6
9 CH2CO 26.76 42.92 140.1 365.8 164.5
10 CHO 505.7 56.3 23.39 106 -404.8
11 CCOO 114.8 132.1 85.84 -170 245.4
12 HCOO 90.49 -62.55 1967 2347 191.2
13 CH2O 83.36 26.51 52.13 65.69 237.7
14 CNH2 -30.48 1.163 -44.85 0 -164
15 CNH2 65.33 -28.7 -22.31 223 -150
16 (C)3N -83.98 -25.38 -223.9 109.9 28.6
17 ACNH2 1139 2000 247.5 762.8 -17.4
18 PYRIDINE -101.6 0 31.87 49.8 -132.3
19 CCN 24.82 -40.62 -22.97 -138.4 -185.4
20 COOH 315.3 1264 62.32 268.2 -151
21 CCl 91.46 97.51 4.68 122.9 562.2
22 CCl2 34.01 18.25 121.3 140.8 747.7
23 CCl3 36.7 51.06 288.5 33.61 742.1
24 CCl4 -78.45 160.9 -4.7 134.7 856.3
25 ACCl -141.3 -158.8 -237.7 375.5 246.9
26 CNO2 -32.69 -1.996 10.38 -97.05 261.6
27 ACNO2 5541 0 1824 -127.8 561.6
28 CS2 -52.65 16.62 21.5 40.68 823.5
29 CH3SH -7.481 0 28.41 0 461.6
30 FURFURAL -25.31 0 157.3 404.3 521.6
31 (CH2OH)2 140 0 221.4 150.6 267.6
32 I 128 0 58.68 0 501.3
33 Br -31.52 0 155.6 291.1 721.9
34 C-trip-C -72.88 41.38 0 0 0
35 Me2SO 50.49 422.4 -2.504 -143.2 -25.87
36 ACRY -165.9 0 0 0 0
37 ClCC 47.41 124.2 395.8 0 738.9
38 ACF -5.132 0 -237.2 -157.3 649.7
39 DMF -31.95 249 -133.9 -240.2 64.16
40 CF2 147.3 0 0 0 0
41 COO 529 1397 317.6 615.8 88.63
42 -34.36 0 787.9 191.6 1913
43 110.2 0 234.4 221.8 84.85
44 NMP 13.89 0 -23.88 6.214 796.9
45 TERT-N 272 0 -288 -1020 0
46 AMIDE 8960 -963 -63.1 -196 0
47 -11.1 0 -11.8 -36.6 0
48 0 0 0 0 0
49 0 0 0 0 0
50 0 0 0 0 0
51 0 0 0 0 0
52 0 0 0 0 0
53 0 0 0 0 0
54 0 0 0 0 0
55 0 0 0 0 0
56 0 0 0 0 0
57 0 0 0 0 0
58 0 0 0 0 0
59 0 0 0 0 0
60 0 0 0 0 0
61 0 0 0 0 0
62 0 0 0 0 0
63 0 0 0 0 0
64 0 0 0 0 0
65 0 0 0 0 0
66 0 0 0 0 0
67 0 0 0 0 0
68 0 0 0 0 0
69 0 0 0 0 0
70 0 0 0 0 0
71 0 0 0 0 0
72 0 0 0 0 0
73 0 0 0 0 0
74 0 0 0 0 0
75 0 0 0 0 0
76 0 0 0 0 0
77 0 0 0 0 0
78 0 0 0 0 0
79 0 0 0 0 0
80 0 0 0 0 0
81 0 0 0 0 0
82 0 0 0 0 0
83 0 0 0 0 0
84 0 0 0 0 0
85 0 0 0 0 0
86 0 0 0 0 0
87 0 0 0 0 0
88 0 0 0 0 0
89 0 0 0 0 0
90 0 0 0 0 0
91 0 0 0 0 0
92 0 0 0 0 0
93 0 0 0 0 0
94 0 0 0 0 0
95 0 0 0 0 0
96 0 0 0 0 0
97 0 0 0 0 0
98 0 0 0 0 0
99 0 0 0 0 0
100 0 0 0 0 0
eraction parameters a mn
6 7 8 9 10 11 12
CH3OH H2O ACOH CH2CO CHO CCOO HCOO
697.2 1318 1333 476.4 677 232.1 741.4
787.6 270.6 526.1 182.6 448.8 37.85 449.1
637.3 903.8 1329 25.77 347.3 5.994 -92.55
603.2 5695 884.9 -52.1 586.6 5688 115.2
-137.1 353.5 -259.7 84 441.8 101.1 193.1
0 -181 -101.7 23.39 306.4 -10.72 193.4
289.6 0 324.5 -195.4 -257.3 72.87 0
-265.2 -601.8 0 -356.1 0 -449.4 0
108.7 472.5 -133.1 0 -37.36 -213.7 -38.47
-340.2 232.7 0 128 0 -110.3 11.31
249.6 200.8 -36.72 372.2 185.1 0 372.9
155.7 0 0 70.42 35.35 -261.1 0
238.4 -314.7 0 191.1 -7.838 461.3 0
-481.7 -330.4 0 0 0 0 0
-500.4 -448.2 0 0 0 136 0
-406.8 -598.8 0 225.3 0 0 0
-118.1 -367.8 -253.1 -450.3 0 -294.8 0
-378.2 -332.9 -341.6 -51.54 0 0 0
157.8 242.8 0 -287.5 0 -266.6 0
1020 -66.17 0 -297.8 0 -256.3 312.5
529 698.2 0 286.3 -47.51 35.38 0
669.9 708.7 0 423.2 0 -132.9 0
649.1 826.7 0 552.1 242.8 176.5 488.9
860.1 1201 10000 372 0 129.5 403.1
661.6 920.4 0 128.1 0 -246.3 0
252.6 417.9 0 -142.6 0 129.3 0
0 360.7 0 0 0 0 0
914.2 1081 0 303.7 0 243.8 0
382.8 0 0 160.6 0 0 239.8
0 23.48 0 317.5 0 -146.3 0
0 -142.1 838.4 0 0 152 0
0 0 0 138 0 21.92 0
494.7 0 0 -142.6 0 24.37 0
0 0 0 443.6 0 0 0
695 -240 0 110.4 0 41.57 0
0 386.6 0 0 0 175.5 0
528 0 0 -40.9 0 16.99 0
645.9 0 0 0 0 0 0
172.2 -287.1 0 97.04 0 0 0
0 0 0 0 0 0 0
171 284.4 -167.3 123.4 0 -234.9 65.37
0 0 0 992.4 0 0 0
0 0 0 0 0 0 0
0 832.2 0 0 0 0 0
-668 -1080 0 -435 -686 -463 0
0 0 0 -444 -167 0 0
0 0 0 1530 -60.8 -466 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
13 14 15 16 17 18 19
CH2O CNH2 CNH2 (C)3N ACNH2 PYRIDINE CCN
251.5 391.5 225.7 206.6 920.7 287.7 597
214.5 240.9 163.9 61.11 749.3 0 336.9
32.14 161.7 122.8 90.49 648.2 -4.449 212.5
213.1 0 -49.29 23.5 664.2 52.8 6096
28.06 83.02 42.7 -323 -52.39 170 6.712
-128.6 359.3 266 53.9 489.7 580.5 36.23
540.5 48.89 168 304 -52.29 459 112.6
0 0 0 0 119.9 -305.5 0
-103.6 0 0 -169 6201 165.1 481.7
304.1 0 0 0 0 0 0
-235.7 0 -73.5 0 475.5 0 494.6
0 0 0 0 0 0 0
0 0 141.7 0 0 0 -18.51
0 0 63.72 -41.11 -200.7 0 0
-49.3 108.8 0 -189.2 0 0 0
0 38.89 865.9 0 0 0 0
0 -15.07 0 0 0 0 -281.6
0 0 0 0 0 0 -169.7
38.81 0 0 0 777.4 134.3 0
-338.5 0 0 0 0 -313.5 0
225.4 0 0 0 429.7 0 -62.41
-197.7 0 0 -141.4 0 587.3 258.6
-20.93 0 0 -293.7 0 18.98 74.04
113.9 261.1 91.13 -126 898.2 309.2 492
95.5 203.5 -108.4 1088 530.5 0 356.9
-94.49 0 0 0 0 0 0.283
0 0 0 0 134.9 0 0
112.4 0 0 0 0 0 335.7
63.71 106.7 0 0 0 0 125.7
0 0 0 0 0 0 0
9.207 0 0 0 255.4 0 0
476.6 0 0 0 0 0 0
736.4 0 0 0 0 0 0
0 0 0 0 0 0 329.1
-122.1 0 0 -257.2 0 0 0
0 0 0 0 0 0 -42.31
-217.9 0 0 0 0 0 304
167.1 0 0 116.5 0 0 0
-158.2 0 0 0 343.7 0 0
0 0 0 0 0 0 0
-247.8 0 284.5 0 -22.1 0 -61.6
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
2880 0 0 0 0 0 0
-74.7 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
20 21 22 23 24 25 26
COOH CCl CCl2 CCl3 CCl4 ACCl CNO2
663.5 35.93 53.76 24.9 104.3 321.5 661.5
318.9 204.6 5.892 -13.99 -109.7 393.1 357.5
537.4 -18.81 -144.4 -231.9 3 538.2 168
603.8 -114.1 -111 -12.14 -141.3 -126.9 3629
199 75.62 -112.1 -98.12 143.1 287.8 256.5
-289.5 -38.32 -102.5 -139.4 -67.8 17.12 75.14
-14.09 325.4 370.4 353.7 497.5 678.2 220.6
0 0 0 0 1827 0 0
669.4 -191.7 -284 -354.6 -39.2 174.5 137.5
0 751.9 0 -483.7 0 0 0
660.2 -34.74 108.9 -209.7 54.47 629 -81.13
-356.3 0 0 -287.2 36.84 0 0
664.6 301.1 137.8 -154.3 47.67 66.15 95.18
0 0 0 0 -99.81 68.81 0
0 0 0 0 71.23 4350 0
0 0 -73.85 -352.9 -8.283 -86.36 0
0 287 0 0 882 287.9 0
-153.7 0 -351.6 -114.7 -165.1 0 0
0 88.75 -152.7 -15.62 -54.86 52.31 -0.515
0 44.42 120.2 76.75 212.7 0 0
326.4 0 108.3 249.2 62.42 464.4 32.73
339.6 -84.53 0 0 56.33 0 0
1346 -157.1 0 0 -30.1 0 0
689 11.8 17.97 51.9 0 475.8 490.9
0 -314.9 0 0 -255.4 0 -154.5
0 113 0 0 -34.68 794.4 0
0 0 0 0 514.6 0 -85.12
0 -73.09 0 -26.06 -60.71 0 0
0 -27.94 0 0 0 0 0
0 0 0 48.48 -133.1 0 0
0 0 0 0 0 0 481.3
0 0 -40.82 21.76 48.49 0 64.28
5256 1169 0 0 225.8 224 125.3
0 0 0 0 0 0 174.4
150 0 -215 -343.6 -58.43 0 0
0 0 0 0 -85.15 0 0
898.2 428.5 0 -149.8 -134.2 0 379.4
0 0 0 0 -124.6 0 0
-106.6 0 0 0 -186.7 0 0
0 0 0 0 0 0 0
1179 182.2 305.4 -193 335.7 1107 -124.7
0 0 0 0 0 0 0
2450 0 0 0 70.81 0 0
2496 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
27 28 29 30 31 32 33
ACNO2 CS2 CH3SH FURFURAL (CH2OH)2 I Br
543 153.6 184.4 354.5 3025 335.8 479.5
0 76.3 0 0 0 0 0
194.9 52.07 -10.43 -64.69 210.4 113.3 -13.59
4448 -9.451 0 -20.36 4975 0 -171.3
157.1 477 147.5 -120.5 -318.9 313.5 133.4
0 -31.09 37.84 0 0 0 106.3
399.5 887.1 0 188 13.53 0 0
0 0 0 0 -687.1 0 0
0 216.1 -46.28 -163.7 0 53.59 245.2
0 0 0 0 0 0 0
0 183 0 202.3 -101.7 148.3 18.88
0 0 4.339 0 0 0 0
0 140.9 -8.538 0 -20.11 -149.5 -202.3
0 0 -70.14 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
-139.3 0 0 0 -136.9 0 0
0 0 0 0 0 0 0
0 230.9 21.37 0 0 0 0
0 0 0 0 0 0 -95
0 450.1 59.02 0 0 0 -125.9
0 0 0 0 0 177.6 0
0 116.6 0 -64.38 0 86.4 0
534.7 132.2 0 546.7 0 247.8 41.94
0 0 0 0 0 0 -60.7
533.2 0 0 0 139.8 304.3 10.17
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 85.7 0 535.8 0 0
0 0 0 0 0 0 0
0 167.9 0 0 0 0 0
0 0 0 0 0 0 0
0 0 -71 0 -191.7 0 0
0 0 0 0 0 0 0
0 885.5 0 0 0 288.1 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
34 35 36 37 38 39 40
C-trip-C Me2SO ACRY ClCC ACF DMF CF2
298.9 526.5 689 -4.189 125.8 485.3 -2.859
31.14 -137.4 0 -66.46 0 -70.45 0
0 169.9 0 -259.1 389.3 245.6 0
0 4284 0 0 101.4 5629 0
0 -202.1 0 225.8 44.78 -143.9 0
0 -399.3 0 33.47 -48.25 -172.4 0
0 -139 160.8 0 0 319 0
0 0 0 0 0 0 0
-246.6 -44.58 0 -34.57 0 -61.7 0
0 0 0 0 0 0 0
0 52.08 -28.61 -83.3 0 0 0
0 0 0 0 0 0 0
0 172.1 0 240.2 -273.9 254.8 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 243.1 0 0 -196.3 0 0
0 0 0 0 0 -334.4 0
0 0 0 0 0 0 0
-203 0 81.57 3.509 0 0 0
0 -561.2 0 -11.16 0 -246.5 0
0 0 0 -245.4 0 0 0
0 215 0 0 0 0 0
0 363.7 0 111.2 0 0 0
0 337.7 369.5 187.1 215.2 498.6 0
0 0 0 0 0 0 0
-27.7 0 0 10.76 0 0 0
0 0 0 0 0 0 0
0 0 0 -47.37 0 0 0
0 31.66 0 0 0 78.92 0
0 0 0 0 0 0 0
0 -417.2 0 0 0 302.2 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 -119.8 0
0 0 0 0 0 -97.71 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 -117.2
6.699 136.6 0 0 0 0 0
0 0 0 0 185.6 0 0
0 -29.34 -53.91 -198 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
41 42 43 44 45 46 47
COO NMP TERT-N AMIDE
387.1 -450.4 252.7 220.3 383 -1380 729
48.33 0 0 0 0 2340 0
103.5 -432.3 238.9 30.04 109 75.9 784
69.26 683.3 355.5 46.38 1320 482 386
190.3 -817.7 202.7 -504.2 0 0 0
165.7 0 0 0 214 0 0
-197.5 0 0 -454.2 365 0 0
-494.2 0 0 0 0 0 0
-18.8 0 0 0 135 -1680 -58
0 0 0 0 -7.18 333 6810
560.2 0 0 0 -54.6 0 6960
-70.24 0 0 0 0 0 0
417 0 0 0 5780 131 0
0 0 0 0 0 0 0
-38.77 0 0 0 0 0 0
0 0 0 0 0 0 0
-89.42 0 0 0 0 0 0
0 0 0 0 0 0 0
120.3 0 0 0 0 0 0
-337 169.3 127.2 0 0 0 0
63.67 0 0 0 0 0 0
-96.87 0 0 0 0 0 0
255.8 0 0 0 0 0 0
256.5 639.3 0 0 0 0 0
-145.1 0 0 0 0 0 0
248.4 0 0 0 0 0 0
0 0 0 0 0 0 0
469.8 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
68.55 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
153.7 0 0 0 0 0 0
423.4 0 0 0 0 0 0
730.8 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 -2166 0 0 0 0
0 745.3 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
48 49 50 51 52 53 54
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
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0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
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0 0 0 0 0 0 0
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0 0 0 0 0 0 0
55 56 57 58 59 60 61
0 0 0 0 0 0 0
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
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0 0 0 0 0 0 0
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0 0 0 0 0 0 0
62 63 64 65 66 67 68
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
69 70 71 72 73 74 75
0 0 0 0 0 0 0
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0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
76 77 78 79 80 81 82
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
83 84 85 86 87 88 89
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
90 91 92 93 94 95 96
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
0 0 0 0 0 0 0
97 98 99 100
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
0 0 0 0
Calculations of the Combinatorial Part of the activity coefficients
i ri qi li z
1 #VALUE! #VALUE! #VALUE! 10
2 #VALUE! #VALUE! #VALUE!
3 #VALUE! #VALUE! #VALUE! S_j ( rjxj )
4 #VALUE! #VALUE! #VALUE! 1 2 3 4 5
5 #VALUE! #VALUE! #VALUE! #VALUE! 0 0 0 0
8 #VALUE! #VALUE! #VALUE! S_j ( qjxj )
13 #VALUE! #VALUE! #VALUE! S_j ( ljxj )
Q_i
i 1 2 3 4 5
1 #VALUE! 0 0 0 0
2 #VALUE! 0 0 0 0
3 0 0 0 0 0
4 0 0 0 0 0
5 0 0 0 0 0
6 0 0 0 0 0
7 0 0 0 0 0
8 0 0 0 0 0
9 0 0 0 0 0
10 0 0 0 0 0
11 0 0 0 0 0
12 0 0 0 0 0
13 0 0 0 0 0
14 0 0 0 0 0
15 0 0 0 0 0
F_i
i 1 2 3 4 5
1 #VALUE! 0 0 0 0
2 #VALUE! 0 0 0 0
3 0 0 0 0 0
4 0 0 0 0 0
5 0 0 0 0 0
6 0 0 0 0 0
7 0 0 0 0 0
8 0 0 0 0 0
9 0 0 0 0 0
10 0 0 0 0 0
11 0 0 0 0 0
12 0 0 0 0 0
13 0 0 0 0 0
14 0 0 0 0 0
15 0 0 0 0 0
ln( g_i combinatorial part )

i 1 2 3 4 5
1 #VALUE! 0 0 0 0
2 #VALUE! 0 0 0 0
3 0 0 0 0 0
4 0 0 0 0 0
5 0 0 0 0 0
6 0 0 0 0 0
7 0 0 0 0 0
8 0 0 0 0 0
9 0 0 0 0 0
10 0 0 0 0 0
11 0 0 0 0 0
12 0 0 0 0 0
13 0 0 0 0 0
14 0 0 0 0 0
15 0 0 0 0 0
Calculations of the Residual Part of the activity coefficients
x_i*S(v_k)
i 1 2 3 4 5
1 #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
2 #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
3 0 0 0 0 0
4 0 0 0 0 0
5 0 0 0 0 0
6 0 0 0 0 0
7 0 0 0 0 0
8 0 0 0 0 0
9 0 0 0 0 0
10 0 0 0 0 0
11 0 0 0 0 0
12 0 0 0 0 0
13 0 0 0 0 0
14 0 0 0 0 0
15 0 0 0 0 0
S[xi * S(vk)]: #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
Subgroup Main group X_m Q_m * X_m

m 1 2 3 4 5 1 2 3
### ### #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
S: #VALUE! #VALUE! #VALUE!
activity coefficients
Q_m * X_m q_m S_m( q_m * Y_m,k

4 5 1 2 3 4 5 1 2 3
#VALUE! #VALUE! #VALUE! 0 0 0 0 #VALUE! #VALUE! #VALUE!
#VALUE! #VALUE!
m ( q_m * Y_m,k ) S_m [ q_m * Y_k,m / S_n ( q_n * Y_n,m ) ] ln ( G_k )
4 5 1 2 3 4 5 1 2 3
#VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
ln ( G_k )
4 5
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
#VALUE! #VALUE!
Calculations of the Residual Part (Pure) of the activity
Subgroup of component
k\i 1 2 3 4 5 6 7 8 9
1 #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
vk of component i
k\i 1 2 3 4 5 6 7 8 9
Svk #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
X_m (i)
m\i 1 2 3 4 5 6 7 8 9
Q_m*X_m
m\i 1 2 3 4 5 6 7 8 9
Svk #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
q_m (i)
m\i 1 2 3 4 5 6 7 8 9
S_m( q_m * Y_m,k )

m\i 1 2 3 4 5 6 7 8 9
S_m [ q_m * Y_k,m / S_n ( q_n * Y_n,m

m\i 1 2 3 4 5 6 7 8 9
ln ( G_k (i) )
k\i 1 2 3 4 5 6 7 8 9
ln( g_i residual)

i 1 2 3 4 5
1 #VALUE! 0 0 0 0
2 #VALUE! 0 0 0 0
3 #VALUE! 0 0 0 0
4 #VALUE! 0 0 0 0
5 #VALUE! 0 0 0 0
6 #VALUE! 0 0 0 0
7 #VALUE! 0 0 0 0
8 #VALUE! 0 0 0 0
9 #VALUE! 0 0 0 0
10 #VALUE! 0 0 0 0
11 #VALUE! 0 0 0 0
12 #VALUE! 0 0 0 0
13 #VALUE! 0 0 0 0
14 #VALUE! 0 0 0 0
15 #VALUE! 0 0 0 0
ure) of the activity coefficients
omponent i
10 11 12 13 14 15
#VALUE! #VALUE! #VALUE! #VALUE! #VALUE! #VALUE!
10 11 12 13 14 15
10 11 12 13 14 15
10 11 12 13 14 15
10 11 12 13 14 15
10 11 12 13 14 15
( q_n * Y_n,m ) ]
10 11 12 13 14 15
10 11 12 13 14 15
GNU GENERAL PUBLIC LICENSE
Version 2, June 1991
Copyright (C) 1989, 1991 Free Software Foundation, Inc.

675 Mass Ave, Cambridge, MA 02139, USA
Everyone is permitted to copy and distribute verbatim copies
of this license document, but changing it is not allowed.
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a storage or distribution medium does not bring the other work under
the scope of this License.
3. You may copy and distribute the Program (or a work based on it,
under Section 2) in object code or executable form under the terms of
Sections 1 and 2 above provided that you also do one of the following:
a) Accompany it with the complete corresponding machine-readable

source code, which must be distributed under the terms of Sections
1 and 2 above on a medium customarily used for software interchange; or,
b) Accompany it with a written offer, valid for at least three

years, to give any third party, for a charge no more than your
cost of physically performing source distribution, a complete
machine-readable copy of the corresponding source code, to be
distributed under the terms of Sections 1 and 2 above on a medium
customarily used for software interchange; or,
c) Accompany it with the information you received as to the offer

to distribute corresponding source code. (This alternative is
allowed only for noncommercial distribution and only if you
received the program in object code or executable form with such
an offer, in accord with Subsection b above.)
The source code for a work means the preferred form of the work for
making modifications to it. For an executable work, complete source
code means all the source code for all modules it contains, plus any
associated interface definition files, plus the scripts used to
control compilation and installation of the executable. However, as a
special exception, the source code distributed need not include
anything that is normally distributed (in either source or binary
form) with the major components (compiler, kernel, and so on) of the
operating system on which the executable runs, unless that component
itself accompanies the executable.
If distribution of executable or object code is made by offering

access to copy from a designated place, then offering equivalent
access to copy the source code from the same place counts as
distribution of the source code, even though third parties are not
compelled to copy the source along with the object code.
4. You may not copy, modify, sublicense, or distribute the Program

except as expressly provided under this License. Any attempt
otherwise to copy, modify, sublicense or distribute the Program is
void, and will automatically terminate your rights under this License.
However, parties who have received copies, or rights, from you under
this License will not have their licenses terminated so long as such
parties remain in full compliance.
5. You are not required to accept this License, since you have not
signed it. However, nothing else grants you permission to modify or
distribute the Program or its derivative works. These actions are
prohibited by law if you do not accept this License. Therefore, by
modifying or distributing the Program (or any work based on the
Program), you indicate your acceptance of this License to do so, and
all its terms and conditions for copying, distributing or modifying
the Program or works based on it.
6. Each time you redistribute the Program (or any work based on the
Program), the recipient automatically receives a license from the
original licensor to copy, distribute or modify the Program subject to
these terms and conditions. You may not impose any further
restrictions on the recipients' exercise of the rights granted herein.
You are not responsible for enforcing compliance by third parties to
this License.
7. If, as a consequence of a court judgment or allegation of patent

infringement or for any other reason (not limited to patent issues),
conditions are imposed on you (whether by court order, agreement or
otherwise) that contradict the conditions of this License, they do not
excuse you from the conditions of this License. If you cannot
distribute so as to satisfy simultaneously your obligations under this
License and any other pertinent obligations, then as a consequence you
may not distribute the Program at all. For example, if a patent
license would not permit royalty-free redistribution of the Program by
all those who receive copies directly or indirectly through you, then
the only way you could satisfy both it and this License would be to
refrain entirely from distribution of the Program.
If any portion of this section is held invalid or unenforceable under

any particular circumstance, the balance of the section is intended to
apply and the section as a whole is intended to apply in other
circumstances.
It is not the purpose of this section to induce you to infringe any

patents or other property right claims or to contest validity of any
such claims; this section has the sole purpose of protecting the
integrity of the free software distribution system, which is
implemented by public license practices. Many people have made
generous contributions to the wide range of software distributed
through that system in reliance on consistent application of that
system; it is up to the author/donor to decide if he or she is willing
to distribute software through any other system and a licensee cannot
impose that choice.
This section is intended to make thoroughly clear what is believed to

be a consequence of the rest of this License.
8. If the distribution and/or use of the Program is restricted in

certain countries either by patents or by copyrighted interfaces, the
original copyright holder who places the Program under this License
may add an explicit geographical distribution limitation excluding
those countries, so that distribution is permitted only in or among
countries not thus excluded. In such case, this License incorporates
the limitation as if written in the body of this License.
9. The Free Software Foundation may publish revised and/or new versions
of the General Public License from time to time. Such new versions will
be similar in spirit to the present version, but may differ in detail to
address new problems or concerns.
Each version is given a distinguishing version number. If the Program

specifies a version number of this License which applies to it and "any
later version", you have the option of following the terms and conditions
either of that version or of any later version published by the Free
Software Foundation. If the Program does not specify a version number of
this License, you may choose any version ever published by the Free Software
Foundation.
10. If you wish to incorporate parts of the Program into other free
programs whose distribution conditions are different, write to the author
to ask for permission. For software which is copyrighted by the Free
Software Foundation, write to the Free Software Foundation; we sometimes
make exceptions for this. Our decision will be guided by the two goals
of preserving the free status of all derivatives of our free software and
of promoting the sharing and reuse of software generally.
NO WARRANTY
11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY

FOR THE PROGRAM, TO THE EXTENT PERMITTED BY APPLICABLE LAW. EXCEPT WHEN
OTHERWISE STATED IN WRITING THE COPYRIGHT HOLDERS AND/OR OTHER PARTIES
PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY OF ANY KIND, EITHER EXPRESSED
OR IMPLIED, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE ENTIRE RISK AS
TO THE QUALITY AND PERFORMANCE OF THE PROGRAM IS WITH YOU. SHOULD THE
PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF ALL NECESSARY SERVICING,
REPAIR OR CORRECTION.
12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING

WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR
REDISTRIBUTE THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES,
INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING
OUT OF THE USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED
TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY
YOU OR THIRD PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER
PROGRAMS), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE
POSSIBILITY OF SUCH DAMAGES.
END OF TERMS AND CONDITIONS
Appendix: How to Apply These Terms to Your New Programs
If you develop a new program, and you want it to be of the greatest

possible use to the public, the best way to achieve this is to make it
free software which everyone can redistribute and change under these terms.
To do so, attach the following notices to the program. It is safest

to attach them to the start of each source file to most effectively
convey the exclusion of warranty; and each file should have at least
the "copyright" line and a pointer to where the full notice is found.
<one line to give the program's name and a brief idea of what it does.>
Copyright (C) 19yy <name of author>
This program is free software; you can redistribute it and/or modify

it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,

but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 675 Mass Ave, Cambridge, MA 02139, USA.
Also add information on how to contact you by electronic and paper mail.
If the program is interactive, make it output a short notice like this

when it starts in an interactive mode:
Gnomovision version 69, Copyright (C) 19yy name of author

Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
This is free software, and you are welcome to redistribute it
under certain conditions; type `show c' for details.
The hypothetical commands `show w' and `show c' should show the appropriate
parts of the General Public License. Of course, the commands you use may
be called something other than `show w' and `show c'; they could even be
mouse-clicks or menu items--whatever suits your program.
You should also get your employer (if you work as a programmer) or your
school, if any, to sign a "copyright disclaimer" for the program, if
necessary. Here is a sample; alter the names:
Yoyodyne, Inc., hereby disclaims all copyright interest in the program

`Gnomovision' (which makes passes at compilers) written by James Hacker.
<signature of Ty Coon>, 1 April 1989

Ty Coon, President of Vice
This General Public License does not permit incorporating your program into
proprietary programs. If your program is a subroutine library, you may
consider it more useful to permit linking proprietary applications with the
library. If this is what you want to do, use the GNU Library General
Public License instead of this License.

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XLUNIFAC version 1.

This program is free software; you can redistribute it and/or modify

This program is distributed in the hope that it will be useful,

To contact Preben Randhol write an e-mail to randhol@pvv.org

This workbook is divided into several worksheets. In order to jump to a

A mixture can contain up to 15 components. To specify a component you press the

If you want to look at the intermediate calculations such as the combinatorial

Defining new components

Adding a new subgroup

Adding interaction parameters

You add the interaction parameters in the worksheet "Table Interaction". In

Name: water r: #VALUE!

Main group Subgroup Group name Rk Qk

ln( g_i combinatorial part )

Subgroup Main group X_m Q_m * X_m

Q_m * X_m q_m S_m( q_m * Y_m,k

S_m( q_m * Y_m,k )

S_m [ q_m * Y_k,m / S_n ( q_n * Y_n,m

ln( g_i residual)

Copyright (C) 1989, 1991 Free Software Foundation, Inc.

When we speak of free software, we are referring to freedom, not

To protect your rights, we need to make restrictions that forbid

For example, if you distribute copies of such a program, whether

The precise terms and conditions for copying, distribution and

GNU GENERAL PUBLIC LICENSE

0. This License applies to any program or other work which contains

Activities other than copying, distribution and modification are not

1. You may copy and distribute verbatim copies of the Program's

a) You must cause the modified files to carry prominent notices

c) If the modified program normally reads commands interactively

These requirements apply to the modified work as a whole. If

Thus, it is not the intent of this section to claim rights or contest

In addition, mere aggregation of another work not based on the Program

a) Accompany it with the complete corresponding machine-readable

b) Accompany it with a written offer, valid for at least three

c) Accompany it with the information you received as to the offer

If distribution of executable or object code is made by offering

4. You may not copy, modify, sublicense, or distribute the Program

7. If, as a consequence of a court judgment or allegation of patent

If any portion of this section is held invalid or unenforceable under

It is not the purpose of this section to induce you to infringe any

This section is intended to make thoroughly clear what is believed to

8. If the distribution and/or use of the Program is restricted in

Each version is given a distinguishing version number. If the Program

11. BECAUSE THE PROGRAM IS LICENSED FREE OF CHARGE, THERE IS NO WARRANTY

12. IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING

END OF TERMS AND CONDITIONS

Appendix: How to Apply These Terms to Your New Programs

If you develop a new program, and you want it to be of the greatest

To do so, attach the following notices to the program. It is safest

This program is free software; you can redistribute it and/or modify

This program is distributed in the hope that it will be useful,

If the program is interactive, make it output a short notice like this

Gnomovision version 69, Copyright (C) 19yy name of author

Yoyodyne, Inc., hereby disclaims all copyright interest in the program

<signature of Ty Coon>, 1 April 1989

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