Upload
others
View
4
Download
0
Embed Size (px)
Citation preview
SUPPLEMENTARY MATERIAL
Selection Rules for Estimating the Solubility of C4-Hydrocarbons in Imidazolium Ionic
Liquids Determined by Machine-Learning Tools
Ahsan Jalal,†,‡, ξ Elif Can,⊥,ξ Seda Keskin,†,‡,* Ramazan Yildirim,⊥,* Alper Uzun†,‡,§,*
†Department of Chemical and Biological Engineering, Koç University
Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey
‡Koç University TÜPRAŞ Energy Center (KUTEM), Koç University
Rumelifeneri Yolu, Sariyer 34450, Istanbul, Turkey
⊥Department of Chemical Engineering, Bogazici University, Bebek 34342, Istanbul,
Turkey
*Corresponding Authors:
E-mail Addresses: [email protected] (S. Keskin), [email protected] (R. Yıldırım),
[email protected] (A. Uzun)
ξ These authors contributed equally.
Contents Page
0. Databases SM-2
1. Additional Information for Computational Section SM-3
2. Additional Results for Decision Tree Analysis SM-7
3. Additional Results for Correlation Analysis SM-20
4. Additional Results for Association Rule Mining Algorithm SM-22
SM-1
0. Database
The attached Microsoft Office Excel file includes list of cations and anions used in this
study along with label, 2-D structures and structural descriptors of cations and anions.
Moreover, the attached file also contains capacities of 13BD, 1B, C2B, and T2B, i-But,
and i-B in 3267 ILs at different temperatures.
SM-2
1. Additional Information for Computational Section
Table SM 1.1. Distribution of instances among classes and upper/lower limit of solubility values for 13BD dataset
total 1745 data pointsmin max # of instances name0.7*
0.88 597 C
0.89
1.15 566 B
1.16
70 582 A
* 1522 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.2. Distribution of instances among classes and upper/lower limit of solubility values for 1B dataset
Total 1328 data points
min max # of instances name0.5*
0.65 456 C
0.66
0.90 421 B
0.91
80 451 A
* 1939 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.3. Distribution of instances among classes and upper/lower limit of solubility values for B dataset
Total 1852 data pointsmin max # of instances name
0.0995*
0.195 629 C
0.196 0.39 604 B0.40 7.2 619 A
* 1415 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
SM-3
Table SM 1.4. Distribution of instances among classes and upper/lower limit of solubility values for C2B dataset
Total 1245 data pointsmin max # of instances name0.5*
0.64 418 C
0.65
0.89 410 B
0.90
78 417 A
* 2022 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.5. Distribution of instances among classes and upper/lower limit of solubility values for T2B dataset
Total 1583 data points
min max # of instances name0.4*
0.55 559 C
0.56
0.78 498 B
0.79
83 526 A
* 1684 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.6. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/1B dataset
Total 936 data pointsmin max # of instances name
1.996*2.22
329 C
2.232.65
288 B
2.66 12. 319 A
SM-4
5* 2331 instances were excluded from dataset since they have relatively lower selectivity
values than remaining instances
Table SM 1.7. Distribution of instances among classes and upper/lower limit of solubility values for i-butane dataset
Total 1872 data points
min max # of instances name
0.5*
0.70 655 C
0.71
1.0 585 B
1.1 80.6 632 A* 1395 instances were excluded from dataset since they have relatively lower solubility values
than remaining instances
Table SM 1.8. Distribution of instances among classes and upper/lower limit of solubility values for i-butene dataset
Total 1814 data points
min max # of instances name
0.4*
0.57 611 C
0.58
0.82 579 B
0.83
85 624 A
* 1453 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.9. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/B dataset
Total 1507 data points
min max # of instances name4.95
*6.94 524 C
6.95 11.97 480 B11.9
8120 503 A
SM-5
* 1760 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.10. Distribution of instances among classes and upper/lower limit of selectivity values for C2B dataset
Total 1066 data points
min max # of instances name
1.989*2.23
369 C
2.242.66
331 B
2.67 65 372 A* 2201 instances were excluded from dataset since they have relatively lower solubility values
than remaining instances
Table SM 1.11. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/T2B dataset
Total 1301 data pointsmin max # of instances name
1.99*2.26
445 C
2.272.70
413 B
2.71 9.5 443 A* 1966 instances were excluded from dataset since they have relatively lower solubility values
than remaining instances
Table SM 1.12. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/i-butane dataset
Total 1467 data points
min max # of instances name1.3 1.40 529 C
SM-6
*1.41
1.52 443 B
1.53
6.71 495 A
* 1800 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
Table SM 1.13. Distribution of instances among classes and upper/lower limit of selectivity values for 13BD/i-butene dataset
Total 1660 data points
min max # of instances name1.6*
1.80 564 C
1.81
2.10 480 B
2.11
6.7 503 A
* 1607 instances were excluded from dataset since they have relatively lower solubility values than remaining instances
SM-7
2. Additional Information for Decision Tree Analysis
13BD Solubility
Table SM 2.1. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD dataset
and 8 ultimate variables were used in those models)
# of SetCV
ErrorCV
AccuracyAccuracy of
class AAccuracy of
class BAccuracy of
class C1st 0.36 0.64 0.80 0.45 0.642nd 0.37 0.63 0.81 0.36 0.743rd 0.34 0.66 0.72 0.61 0.634th 0.36 0.64 0.82 0.37 0.74
AVG 0.36 0.64 0.79 0.45 0.69
Figure SM 2.1. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 13BD
Table SM 2.2. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 13BD
A B C
pred
A 372 95 64B 65 219 57C 14 107 335
sum 451 421 456
SM-8
accuracy 0.82 0.52 0.73
1B Solubility
Table SM 2.3. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 1B dataset and 8
ultimate variables were used in those models)
# of Set CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.37 0.63 0.79 0.46 0.632 0.36 0.64 0.81 0.36 0.763 0.33 0.67 0.74 0.62 0.644 0.34 0.66 0.78 0.42 0.78
AVG 0.35 0.65 0.78 0.47 0.70
Figure SM 2.2. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 1B
Table SM 2.4. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of 1B
A B C
pred
A 368 89 64B 69 225 57C 14 107 335
SM-9
sum 451 421 456accurac
y 0.82 0.53 0.73
B Solubility
Table SM 2.5. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of B dataset and 8
ultimate variables were used in those models)
# of Set CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.22 0.78 0.84 0.65 0.842 0.20 0.80 0.87 0.76 0.763 0.20 0.80 0.91 0.61 0.874 0.21 0.79 0.89 0.58 0.89
AVG 0.21 0.79 0.88 0.65 0.84
Figure SM 2.3. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of B
Table SM 2.6. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of B
A B C
pred
A 570 87 23B 49 365 55C 0 152 551
sum 619 604 629
SM-10
accuracy 0.92 0.60 0.88
C2B Solubility
Table SM 2.7. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of C2B dataset and
8 ultimate variables were used in those models)
# of Set CVError
CV Accuracy Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.32 0.68 0.71 0.53 0.782 0.36 0.64 0.69 0.45 0.763 0.35 0.65 0.87 0.43 0.674 0.35 0.65 0.77 0.48 0.70
AVG 0.35 0.65 0.76 0.47 0.73
Figure SM 2.4. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of C2B
Table SM 2.8. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of C2B
A B C
pred A 334 72 37
B 76 228 62
SM-11
C 7 110 319sum 417 410 418
accuracy 0.80 0.56 0.76
T2B Solubility
Table SM 2.9 Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of T2B dataset and
8 ultimate variables were used in those models)
# of Set CVError
CV Accuracy Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.31 0.69 0.83 0.43 0.792 0.41 0.59 0.76 0.36 0.653 0.39 0.61 0.85 0.34 0.644 0.32 0.68 0.81 0.60 0.63
AVG 0.35 0.65 0.81 0.43 0.68
Figure SM 2.5. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of T2B
Table SM 2.10. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of T2B
A B C
pre d A 445 110 12
SM-12
B 56 223 94C 25 165 453
sum 526 498 559accurac
y 0.85 0.45 0.81
i-butane Solubility
Table SM 2.11. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of i-butane dataset
and 8 ultimate variables were used in those models)
# of SetCV
ErrorCV
AccuracyAccuracy of class A
Accuracy of class B
Accuracy of class C
1 0.28 0.72 0.85 0.48 0.832 0.30 0.70 0.86 0.46 0.773 0.30 0.70 0.82 0.51 0.754 0.31 0.69 0.86 0.45 0.72
AVG 0.30 0.70 0.85 0.48 0.77
Figure SM 2.6. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butane
Table SM 2.12. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butane
SM-13
A B C
pred
A 530 98 37B 78 287 64C 24 200 554
sum 632 585 655accurac
y 0.84 0.49 0.85
i-butene Solubility
Table SM 2.13. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of i-butene dataset
and 8 ultimate variables were used in those models)
# of SetCV
ErrorCV
AccuracyAccuracy of class A
Accuracy of class B
Accuracy of class C
1 0.34 0.66 0.82 0.34 0.842 0.31 0.69 0.82 0.55 0.683 0.32 0.68 0.89 0.38 0.784 0.36 0.64 0.79 0.32 0.76
AVG 0.33 0.67 0.83 0.39 0.77
Figure SM 2.7. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butene
SM-14
Table SM 2.14. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the solubility of i-butene
A B C
pred
A 555 130 37B 51 263 101C 18 186 473
sum 624 579 611accurac
y 0.89 0.45 0.77
13BD/1B Selectivity
Table SM 2.15. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/1B dataset
and 8 ultimate variables were used in those models)
# of Set CVError
CVAccuracy
Accuracyof class A
Accuracyof class B
Accuracyof class C
1 0.34 0.66 0.79 0.50 0.682 0.36 0.64 0.80 0.46 0.663 0.29 0.71 0.87 0.53 0.744 0.30 0.70 0.83 0.43 0.76
AVG 0.32 0.68 0.82 0.48 0.71
Figure SM 2.8. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/1B
SM-15
Table SM 2.16. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/1B
A B C
pred
A 271 65 19B 38 144 55C 10 79 255
sum 319 288 329accurac
y 0.85 0.50 0.78
13BD/B Selectivity
Table SM 2.17. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/B dataset
and 8 ultimate variables were used in those models)
# of Set
CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.37 0.63 0.72 0.56 0.592 0.38 0.62 0.82 0.44 0.593 0.32 0.68 0.84 0.43 0.744 0.30 0.70 0.85 0.56 0.71
AVG 0.34 0.66 0.81 0.50 0.66
SM-16
Figure SM 2.9. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/B
Table SM 2.18. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/B
A B C
pred
A 411 124 53B 63 246 109C 30 112 359
sum 504 482 521accurac
y 0.82 0.51 0.69
13BD/C2B Selectivity
Table SM 2.19. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/C2B
dataset and 8 ultimate variables were used in those models)
# of Set
CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.41 0.59 0.74 0.40 0.602 0.43 0.57 0.81 0.17 0.723 0.47 0.53 0.71 0.16 0.674 0.50 0.50 0.64 0.14 0.71
AVG 0.45 0.55 0.72 0.22 0.68
SM-17
Figure SM 2.10. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/C2B
Table SM 2.20. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/C2B
A B C
pred
A 298 124 55B 30 71 39C 44 136 275
sum 372 331 369accurac
y 0.80 0.21 0.75
13BD/T2B Selectivity
Table SM 2.21. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/T2B
dataset and 8 ultimate variables were used in those models)
# of Set
CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.41 0.59 0.72 0.40 0.652 0.39 0.61 0.71 0.43 0.653 0.43 0.57 0.67 0.30 0.784 0.40 0.60 0.67 0.30 0.80
AVG 0.41 0.59 0.69 0.36 0.72
SM-18
Figure SM 2.11. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/T2B
Table SM 2.22. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/T2B
A B C
pred
A 317 95 51B 74 155 68C 52 163 326
sum 443 413 445accurac
y 0.72 0.38 0.73
13BD/i-butane Selectivity
Table SM 2.23. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/i-butane
dataset and 8 ultimate variables were used in those models)
# of Set
CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.39 0.61 0.85 0.32 0.692 0.39 0.61 0.81 0.32 0.713 0.41 0.59 0.70 0.41 0.63
SM-19
4 0.34 0.66 0.80 0.42 0.66AVG 0.38 0.62 0.79 0.37 0.67
Figure SM 2.12. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butane
Table SM 2.24. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butane
A B C
pred
A 448 139 78B 63 166 83C 18 138 334
sum 529 443 495accurac
y 0.85 0.37 0.67
13BD/i-butene Selectivity
Table SM 2.25. Testing error and accuracy values for each test set (1/4 of dataset) and the accuracy values for classes in those sets (This table belongs to the models of 13BD/i-butene
dataset and 8 ultimate variables were used in those models)
# of Set
CVError
CV Accuracy
Accuracy of class A
Accuracy of class B
Accuracy of class C
1 0.33 0.67 0.88 0.31 0.742 0.36 0.64 0.90 0.30 0.653 0.38 0.62 0.83 0.39 0.61
SM-20
4 0.37 0.63 0.90 0.33 0.67AVG 0.36 0.64 0.88 0.33 0.67
Figure SM 2.13. Decision tree generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butene
Table SM 2.26. Confusion matrix generated with 8 input variables (Polarizability, HBA Count, HBD Count, CPK Area for both anion and cation) for the selectivity of 13BD/i-butene
A B C
pred
A 503 138 88B 56 236 78C 19 144 398
sum 578 518 564accurac
y 0.87 0.46 0.71
SM-21
3. Additional Information for Correlation Analysis
Table SM 3.1. Correlation Matrix for Input Variables (Cells coloured in red for inversely correlated and coloured in green for directly correlated)
Anion Molecular Wt. (amu)
Anion E HOMO (eV)
Anion E LUMO (eV)
Anion Dipole (debye)
Anion CPK Area (Ų)
Anion CPK Volume (ų)
Anion CPK Ovality
Anion Polarizability
Anion HBD Count
Anion HBA Count
Cation Molecular Wt. (amu)
Cation E HOMO (eV)
Cation E LUMO (eV)
Cation Dipole (debye)
Cation CPK Area (Ų)
Cation CPK Volume (ų)
Cation CPK Ovality
Cation Polarizability
Cation HBD Count
Cation HBA Count
Anion Molecular Wt. (amu) 1.00 -0.44 -0.51 -0.01 0.84 0.83 0.79 0.84 -0.18 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion E HOMO (eV) -0.44 1.00 0.35 0.17 -0.28 -0.25 -0.37 -0.21 0.17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion E LUMO (eV) -0.51 0.35 1.00 0.15 -0.31 -0.31 -0.28 -0.37 0.08 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion Dipole (debye) -0.01 0.17 0.15 1.00 0.36 0.33 0.41 0.32 0.05 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion CPK Area (Ų) 0.84 -0.28 -0.31 0.36 1.00 0.99 0.94 0.99 -0.13 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Anion CPK Volume (ų) 0.83 -0.25 -0.31 0.33 0.99 1.00 0.90 1.00 -0.13 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion CPK Ovality 0.79 -0.37 -0.28 0.41 0.94 0.90 1.00 0.89 -0.12 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion Polarizability 0.84 -0.21 -0.37 0.32 0.99 1.00 0.89 1.00 -0.12 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion HBD Count -0.18 0.17 0.08 0.05 -0.13 -0.13 -0.12 -0.12 1.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00Anion HBA Count 0.04 -0.03 0.10 0.34 0.27 0.23 0.39 0.21 0.14 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Cation Molecular Wt. (amu) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.86 0.28 0.90 0.99 0.99 0.98 0.99 -0.06 -0.14Cation E HOMO (eV) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.86 1.00 0.24 0.83 0.83 0.84 0.82 0.85 -0.04 -0.10Cation E LUMO (eV) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 0.24 1.00 0.09 0.32 0.32 0.33 0.32 -0.28 -0.54Cation Dipole (debye) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.83 0.09 1.00 0.90 0.90 0.88 0.90 -0.04 -0.10Cation CPK Area (Ų) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.83 0.32 0.90 1.00 1.00 0.99 1.00 -0.13 -0.22
Cation CPK Volume (ų) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.84 0.32 0.90 1.00 1.00 0.99 1.00 -0.14 -0.23Cation CPK Ovality 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.82 0.33 0.88 0.99 0.99 1.00 0.99 -0.10 -0.18Cation Polarizability 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.85 0.32 0.90 1.00 1.00 0.99 1.00 -0.14 -0.23Cation HBD Count 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.28 -0.04 -0.13 -0.14 -0.10 -0.14 1.00 0.88Cation HBA Count 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.10 -0.54 -0.10 -0.22 -0.23 -0.18 -0.23 0.88 1.00
SM-22
1. Additional Information for Association Rule Mining Algorithm
Table SM 4.1. Detailed Results of Association Rule Mining for Each Dataset*Solubility 13BD
Lhs rhs support
confidence lift coun
t
[1] {Anion CPK Area Ų>57,Anion HBA Count=0} =>
{Solubility=A} 0.05 0.94 2.82 93
[2] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>
{Solubility=A} 0.05 0.94 2.82 93
[3] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A} 0.08 0.82 2.47 135
[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A} 0.08 0.82 2.47 135
[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A} 0.08 0.82 2.47 135
[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A} 0.08 0.82 2.47 135
[7] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =>
{Solubility=A} 0.07 0.77 2.29 117
[8] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =>
{Solubility=A} 0.07 0.77 2.29 117
[9] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =>
{Solubility=A} 0.07 0.77 2.29 117
[10] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.07 0.77 2.29 117
[11] {Anion HBD Count=0,Cation CPK Area Ų>420} =
>{Solubility=A
} 0.11 0.76 2.27 186
[12] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
} 0.11 0.76 2.27 186
[13] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
} 0.11 0.76 2.27 186
[14] {Cation Polarizability>72} =
>{Solubility=A
} 0.09 0.75 2.26 149
[15] {Cation CPK Area Ų>420,Cation Polarizability>72} =
>{Solubility=A
} 0.09 0.75 2.26 149
[16] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
} 0.09 0.75 2.26 149
[17] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
} 0.09 0.75 2.26 149
[18] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
} 0.09 0.75 2.26 149
[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
} 0.09 0.75 2.26 149
[20] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.09 0.75 2.26 149
[21] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
} 0.07 0.74 2.22 120
[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
} 0.07 0.74 2.22 120
[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
} 0.07 0.74 2.22 120
[24] {Anion CPK Area Ų>300} =
>{Solubility=A
} 0.08 0.70 2.09 131
[25] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
} 0.08 0.70 2.09 131
[26] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
} 0.08 0.70 2.09 131
[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
} 0.08 0.70 2.09 131
[28] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
} 0.10 0.69 2.07 173
[29] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.10 0.69 2.07 173
[30] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.10 0.69 2.07 173
[31] {Cation CPK Area Ų>420} =
>{Solubility=A
} 0.12 0.68 2.04 201
[32] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
} 0.12 0.68 2.04 201
[33] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
} 0.12 0.68 2.04 201
[34] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.12 0.68 2.04 201
[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
} 0.10 0.67 2.00 177
[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
} 0.10 0.67 2.00 177
[37] {Anion CPK Area Ų>57} =
>{Solubility=A
} 0.11 0.63 1.90 193
[38] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
} 0.11 0.63 1.90 193
[39 {Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.60 1.81 214
SM-23
] > }[40] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
} 0.12 0.60 1.81 214
[41] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.12 0.60 1.80 207
[42] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.12 0.60 1.80 207
[43] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
} 0.12 0.60 1.80 207
[44] {Anion HBA Count=0} =
>{Solubility=A
} 0.13 0.59 1.78 231
[45] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
} 0.13 0.59 1.78 231
[46] {Anion HBD Count=0,65<Cation Polarizability<72} =
>{Solubility=A
} 0.07 0.50 1.51 123
[47] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
} 0.07 0.50 1.51 123
[48] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
} 0.07 0.50 1.51 123
*The rules corresponding to the same anion-cation pairs are separated with horizontal lines. The rules,which have exactly same support, confidence, lift, and count values, between two horizontal lines represent the same instances that can be described by more than one combination of the descriptor variables.
SM-24
Table SM 4.1. Continued Solubility 1B
lhs rhs support
confidence lift coun
t
[1] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBA.Count=2} =>
{Solubility=A}
0.05 0.91 2.68 71
[2] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBD.Count=0} =>
{Solubility=A}
0.06 0.88 2.59 73
[3] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.83 2.44 136
[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.83 2.44 136
[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.10 0.83 2.44 136
[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.10 0.83 2.44 136
[7] {Anion CPK Area Ų>57,Anion HBA Count=0} =>
{Solubility=A}
0.06 0.81 2.37 79
[8] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>
{Solubility=A}
0.06 0.81 2.37 79
[9] {Cation Polarizability>72} =>
{Solubility=A}
0.11 0.75 2.22 149
[10] {Cation CPK Area Ų>420,Cation Polarizability>72} =
>{Solubility=A
}0.11 0.75 2.22 149
[11] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.75 2.22 149
[12] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.75 2.22 149
[13] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.75 2.22 149
[14] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.75 2.22 149
[15] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.75 2.22 149
[16] {Anion HBD Count=0,Cation CPK Area Ų>420} =
>{Solubility=A
}0.14 0.74 2.19 183
[17] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.14 0.74 2.19 183
[18] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.14 0.74 2.19 183
[19] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.05 0.73 2.14 69
[20] {42<Anion CPK Area Ų<43,Anion HBD Count=0} =
>{Solubility=A
}0.06 0.71 2.08 75
[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.68 2.00 103
[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.68 2.00 103
[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.68 2.00 103
[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.68 2.00 103
[25] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0} =
>{Solubility=A
}0.05 0.67 1.96 70
[26] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.15 0.67 1.96 197
[27] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.67 1.96 197
[28] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.15 0.67 1.96 197
[29] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.67 1.96 197
[30] {42<Anion CPK Area Ų<43} =
>{Solubility=A
}0.06 0.66 1.93 76
[31] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.08 0.65 1.92 105
[32] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.08 0.65 1.92 105
[33] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.08 0.65 1.92 105
[34] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.08 0.61 1.80 111
[35] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.08 0.61 1.80 111
[36] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.08 0.61 1.80 111
[37] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.08 0.61 1.80 111
[38] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.60 1.78 166
[39] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.60 1.78 166
[40] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.60 1.78 166
[41 {Anion CPK Area Ų>57,Cation.HBA.Count=2} = {Solubility=A 0.11 0.60 1.78 146
SM-25
] > }[42] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.78 146
[43] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.78 146
[44] {Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.13 0.60 1.76 170
[45] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.13 0.60 1.76 170
[46] {Anion HBA Count=0} =
>{Solubility=A
}0.14 0.59 1.73 180
[47] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.14 0.59 1.73 180
[48] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.58 1.72 148
[49] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.58 1.72 148
[50] {Anion CPK Area Ų>57} =
>{Solubility=A
}0.12 0.54 1.60 154
[51] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.12 0.54 1.60 154
SM-26
Table SM 4.1. Continued Solubility B
Lhs rhs support
confidence lift coun
t
[1] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.09 0.99 2.97 163
[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.09 0.99 2.97 163
[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.09 0.99 2.97 163
[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.09 0.99 2.97 163
[5] {Anion HBD Count=0,Cation CPK Area Ų>420} =>
{Solubility=A}
0.13 0.99 2.96 243
[6] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>
{Solubility=A}
0.13 0.99 2.96 243
[7] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>
{Solubility=A}
0.13 0.99 2.96 243
[8] {Cation Polarizability>72} =>
{Solubility=A}
0.10 0.96 2.87 190
[9] {Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.96 2.87 190
[10] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.96 2.87 190
[11] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.96 2.87 190
[12] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.96 2.87 190
[13] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.96 2.87 190
[14] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.96 2.87 190
[15] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.15 0.94 2.82 280
[16] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.94 2.82 280
[17] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.15 0.94 2.82 280
[18] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.94 2.82 280
[19] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.73 2.19 114
[20] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.73 2.19 114
[21] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.73 2.19 114
[22] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.73 2.19 114
[23] {Anion HBD Count=0,65<Cation Polarizability<72} =
>{Solubility=A
}0.10 0.72 2.14 176
[24] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.72 2.14 176
[25] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.72 2.14 176
[26] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.69 2.07 116
[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.69 2.07 116
[28] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.69 2.07 116
[29] {65<Cation Polarizability<72} =
>{Solubility=A
}0.11 0.66 1.96 195
[30] {65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.66 1.96 195
[31] {65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.66 1.96 195
[32] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.66 1.96 195
[33] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.64 1.91 165
[34] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.64 1.91 165
[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.64 1.91 165
[36] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.07 0.64 1.90 126
[37] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.07 0.64 1.90 126
[38] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.64 1.90 126
[39] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.64 1.90 126
[40] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.60 1.80 167
[41 {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} = {Solubility=A 0.09 0.60 1.80 167
SM-27
] > }[42] {Anion HBD Count=0,350<Cation CPK Area Ų<420} =
>{Solubility=A
}0.05 0.59 1.75 96
[43] {Anion HBD Count=0,350<Cation CPK Area Ų<420,65<Cation Polarizability<72} =
>{Solubility=A
}0.05 0.59 1.75 96
[44] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBA.Count=2} =
>{Solubility=A
}0.05 0.59 1.75 96
[45] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBD.Count=0} =
>{Solubility=A
}0.05 0.59 1.75 96
[46] {Anion CPK Area Ų>57} =
>{Solubility=A
}0.10 0.55 1.63 178
[47] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.10 0.55 1.63 178
[48] {350<Cation CPK Area Ų<420} =
>{Solubility=A
}0.06 0.53 1.59 105
[49] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72} =
>{Solubility=A
}0.06 0.53 1.59 105
[50] {350<Cation CPK Area Ų<420,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.53 1.59 105
[51] {350<Cation CPK Area Ų<420,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.53 1.59 105
[52] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.53 1.59 105
[53] {350<Cation CPK Area Ų<420,65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.53 1.59 105
[54] {350<Cation CPK Area Ų<420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.53 1.59 105
SM-28
Table SM 4.1. Continued Solubility C2B
Lhs rhs support
confidence lift coun
t
[1] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.76 2.28 125
[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.76 2.28 125
[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.10 0.76 2.28 125
[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.10 0.76 2.28 125
[5] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBA.Count=2} =>
{Solubility=A}
0.05 0.74 2.22 64
[6] {42<Anion CPK Area Ų<43,Anion HBD Count=0,Cation.HBD.Count=0} =>
{Solubility=A}
0.06 0.74 2.21 68
[7] {42<Anion CPK Area Ų<43,Anion HBD Count=0} =>
{Solubility=A}
0.06 0.73 2.17 75
[8] {Anion HBD Count=0,Cation CPK Area Ų>420} =>
{Solubility=A}
0.14 0.68 2.04 168
[9] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>
{Solubility=A}
0.14 0.68 2.04 168
[10] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.14 0.68 2.04 168
[11] {42<Anion CPK Area Ų<43,Cation.HBA.Count=2} =
>{Solubility=A
}0.05 0.68 2.02 65
[12] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.05 0.68 2.02 65
[13] {42<Anion CPK Area Ų<43,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.68 2.02 69
[14] {42<Anion CPK Area Ų<43} =
>{Solubility=A
}0.06 0.67 2.01 76
[15] {Cation Polarizability>72} =
>{Solubility=A
}0.11 0.66 1.98 131
[16] {Cation CPK Area Ų>420,Cation Polarizability>72} =
>{Solubility=A
}0.11 0.66 1.98 131
[17] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.66 1.98 131
[18] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.66 1.98 131
[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.66 1.98 131
[20] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.66 1.98 131
[21] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.66 1.98 131
[22] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.78 131
[23] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.78 131
[24] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.78 131
[25] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.14 0.59 1.77 175
[26] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.14 0.59 1.77 175
[27] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.14 0.59 1.77 175
[28] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.14 0.59 1.77 175
[29] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.58 1.72 75
[30] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.58 1.72 75
[31] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.58 1.72 75
[32] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.58 1.72 75
[33] {Anion HBA Count=0} =
>{Solubility=A
}0.12 0.58 1.72 155
[34] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.12 0.58 1.72 155
[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.58 1.72 133
[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.58 1.72 133
[37] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.57 1.70 139
[38] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.57 1.70 139
[39] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.57 1.70 139
[40] {Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.12 0.57 1.69 143
[41 {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.57 1.69 143
SM-29
] > }[42] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.56 1.66 76
[43] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.56 1.66 76
[44] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.56 1.66 76
[45] {Anion CPK Area Ų>57} =
>{Solubility=A
}0.12 0.55 1.63 143
[46] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.12 0.55 1.63 143
[47] {250<Anion CPK Area Ų<300,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.54 1.61 68
[48] {250<Anion CPK Area Ų<300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.54 1.61 68
[49] {250<Anion CPK Area Ų<300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.06 0.54 1.61 68
[50] {250<Anion CPK Area Ų<300,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.53 1.59 69
[51] {250<Anion CPK Area Ų<300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.06 0.53 1.59 69
[52] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.07 0.52 1.55 81
[53] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.07 0.52 1.55 81
[54] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.52 1.55 81
[55] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.52 1.55 81
[56] {250<Anion CPK Area Ų<300} =
>{Solubility=A
}0.06 0.51 1.52 74
[57] {250<Anion CPK Area Ų<300,Anion HBD Count=0} =
>{Solubility=A
}0.06 0.51 1.52 74
SM-30
Table SM 4.1. Continued Solubility T2B
Lhs rhs support
confidence lift coun
t
[1] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.92 2.66 151
[2] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.10 0.92 2.66 151
[3] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.10 0.92 2.66 151
[4] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.10 0.92 2.66 151
[5] {Cation Polarizability>72} =>
{Solubility=A}
0.11 0.87 2.51 172
[6] {Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.11 0.87 2.51 172
[7] {Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.11 0.87 2.51 172
[8] {Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.11 0.87 2.51 172
[9] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.11 0.87 2.51 172
[10] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.87 2.51 172
[11] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.87 2.51 172
[12] {Anion HBD Count=0,Cation CPK Area Ų>420} =
>{Solubility=A
}0.13 0.86 2.48 211
[13] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.86 2.48 211
[14] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.13 0.86 2.48 211
[15] {Anion CPK Area Ų>57,Anion HBA Count=0} =
>{Solubility=A
}0.05 0.84 2.42 82
[16] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.05 0.84 2.42 82
[17] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.15 0.79 2.27 233
[18] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.79 2.27 233
[19] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.15 0.79 2.27 233
[20] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.15 0.79 2.27 233
[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.73 2.10 110
[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.73 2.10 110
[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.73 2.10 110
[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.73 2.10 110
[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.71 2.04 113
[26] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.71 2.04 113
[27] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.71 2.04 113
[28] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.08 0.66 1.90 123
[29] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.08 0.66 1.90 123
[30] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.08 0.66 1.90 123
[31] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.08 0.66 1.90 123
[32] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.65 1.89 158
[33] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.65 1.89 158
[34] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.65 1.89 158
[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.63 1.83 161
[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.63 1.83 161
[37] {42<Anion CPK Area Ų<43} =
>{Solubility=A
}0.05 0.63 1.81 81
[38] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.73 181
[39] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.73 181
[40] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.60 1.73 181
[41 {Anion HBA Count=0,Cation.HBD.Count=0} = {Solubility=A 0.12 0.60 1.72 186
SM-31
] > }[42] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.12 0.60 1.72 186
[43] {Anion HBA Count=0} =
>{Solubility=A
}0.13 0.60 1.72 200
[44] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.13 0.60 1.72 200
[45] {Anion CPK Area Ų>57} =
>{Solubility=A
}0.11 0.58 1.68 172
[46] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.11 0.58 1.68 172
[47] {Anion HBD Count=0,65<Cation Polarizability<72} =
>{Solubility=A
}0.09 0.56 1.60 136
[48] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.56 1.60 136
[49] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.56 1.60 136
SM-32
Table SM 4.1. Continued Solubility i-butane
rhs Lhs rhs support confidence lift coun
t
[1] {Anion CPK Area Ų>57,Anion HBA Count=0} =>
{Solubility=A}
0.05 0.97 2.87 96
[2] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =>
{Solubility=A}
0.05 0.97 2.87 96
[3] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.08 0.91 2.71 150
[4] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.08 0.91 2.71 150
[5] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.08 0.91 2.71 150
[6] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =>
{Solubility=A}
0.08 0.91 2.71 150
[7] {Anion HBD Count=0,Cation CPK Area Ų>420} =>
{Solubility=A}
0.11 0.87 2.58 214
[8] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>
{Solubility=A}
0.11 0.87 2.58 214
[9] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>
{Solubility=A}
0.11 0.87 2.58 214
[10] {Cation Polarizability>72} =
>{Solubility=A
}0.09 0.86 2.56 171
[11] {Cation CPK Area Ų>420,Cation Polarizability>72} =
>{Solubility=A
}0.09 0.86 2.56 171
[12] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.86 2.56 171
[13] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.86 2.56 171
[14] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.86 2.56 171
[15] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.86 2.56 171
[16] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.86 2.56 171
[17] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.13 0.80 2.38 239
[18] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.80 2.38 239
[19] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.13 0.80 2.38 239
[20] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.13 0.80 2.38 239
[21] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.78 2.32 122
[22] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.78 2.32 122
[23] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.78 2.32 122
[24] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.78 2.32 122
[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.77 2.28 127
[26] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.77 2.28 127
[27] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.77 2.28 127
[28] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.07 0.72 2.12 138
[29] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.07 0.72 2.12 138
[30] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.72 2.12 138
[31] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.72 2.12 138
[32] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.07 180
[33] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.07 180
[34] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.07 180
[35] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.68 2.03 186
[36] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.68 2.03 186
[37] {Anion CPK Area Ų>57} =
>{Solubility=A
}0.11 0.63 1.87 200
[38] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.11 0.63 1.87 200
[39] {Anion HBD Count=0,65<Cation Polarizability<72} =
>{Solubility=A
}0.08 0.60 1.77 147
[40] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.60 1.77 147
[41 {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} = {Solubility=A 0.08 0.60 1.77 147
SM-33
] > }[42] {Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.12 0.60 1.77 221
[43] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.12 0.60 1.77 221
[44] {Anion HBA Count=0} =
>{Solubility=A
}0.13 0.60 1.77 239
[45] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.13 0.60 1.77 239
[46] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.75 213
[47] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.75 213
[48] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.75 213
[49] {65<Cation Polarizability<72} =
>{Solubility=A
}0.08 0.52 1.53 152
[50] {65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.52 1.53 152
[51] {65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.08 0.52 1.53 152
[52] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.08 0.52 1.53 152
SM-34
Table SM 4.1. Continued Solubility i-butene
Lhs rhs support confidence lift coun
t
[1] {Cation CPK Area Ų>420,65<Cation Polarizability<72} =>
{Solubility=A}
0.05 0.93 2.70 92
[2] {Cation CPK Area Ų>420,65<Cation Polarizability<72,Cation.HBA.Count=2} =>
{Solubility=A}
0.05 0.93 2.70 92
[3] {Cation CPK Area Ų>420,65<Cation Polarizability<72,Cation.HBD.Count=0} =>
{Solubility=A}
0.05 0.93 2.70 92
[4] {Anion HBD Count=0,Cation CPK Area Ų>420} =>
{Solubility=A}
0.12 0.92 2.67 226
[5] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBA.Count=2} =>
{Solubility=A}
0.12 0.92 2.67 226
[6] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation.HBD.Count=0} =>
{Solubility=A}
0.12 0.92 2.67 226
[7] {Anion HBD Count=0,Cation Polarizability>72} =>
{Solubility=A}
0.08 0.88 2.57 145
[8] {Anion HBD Count=0,Cation CPK Area Ų>420,Cation Polarizability>72} =>
{Solubility=A}
0.08 0.88 2.57 145
[9] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBA.Count=2} =>
{Solubility=A}
0.08 0.88 2.57 145
[10] {Anion HBD Count=0,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.08 0.88 2.57 145
[11] {Cation CPK Area Ų>420} =
>{Solubility=A
}0.14 0.86 2.49 254
[12] {Cation CPK Area Ų>420,Cation.HBA.Count=2} =
>{Solubility=A
}0.14 0.86 2.49 254
[13] {Cation CPK Area Ų>420,Cation.HBD.Count=0} =
>{Solubility=A
}0.14 0.86 2.49 254
[14] {Cation CPK Area Ų>420,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.14 0.86 2.49 254
[15] {Cation Polarizability>72} =
>{Solubility=A
}0.09 0.82 2.38 162
[16] {Cation CPK Area Ų>420,Cation Polarizability>72} =
>{Solubility=A
}0.09 0.82 2.38 162
[17] {Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.82 2.38 162
[18] {Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.82 2.38 162
[19] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.82 2.38 162
[20] {Cation CPK Area Ų>420,Cation Polarizability>72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.82 2.38 162
[21] {Cation Polarizability>72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.82 2.38 162
[22] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.77 2.23 119
[23] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.77 2.23 119
[24] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.77 2.23 119
[25] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.07 0.77 2.23 119
[26] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.74 2.16 122
[27] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.74 2.16 122
[28] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.07 0.74 2.16 122
[29] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.03 177
[30] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.03 177
[31] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.70 2.03 177
[32] {Anion HBD Count=0,65<Cation Polarizability<72} =
>{Solubility=A
}0.09 0.69 2.01 170
[33] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.09 0.69 2.01 170
[34] {Anion HBD Count=0,65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.09 0.69 2.01 170
[35] {Anion CPK Area Ų>300} =
>{Solubility=A
}0.07 0.69 2.00 132
[36] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =
>{Solubility=A
}0.07 0.69 2.00 132
[37] {Anion CPK Area Ų>300,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.69 2.00 132
[38] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.07 0.69 2.00 132
[39] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.68 1.98 181
[40] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.68 1.98 181
[41 {Anion CPK Area Ų>57} = {Solubility=A 0.11 0.63 1.82 193
SM-35
] > }[42] {Anion CPK Area Ų>57,Anion HBD Count=0} =
>{Solubility=A
}0.11 0.63 1.82 193
[43] {65<Cation Polarizability<72} =
>{Solubility=A
}0.10 0.62 1.80 182
[44] {65<Cation Polarizability<72,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.62 1.80 182
[45] {65<Cation Polarizability<72,Cation.HBD.Count=0} =
>{Solubility=A
}0.10 0.62 1.80 182
[46] {65<Cation Polarizability<72,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.10 0.62 1.80 182
[47] {Anion HBA Count=0} =
>{Solubility=A
}0.12 0.59 1.72 215
[48] {Anion HBD Count=0,Anion HBA Count=0} =
>{Solubility=A
}0.12 0.59 1.72 215
[49] {Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.59 1.71 200
[50] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Solubility=A
}0.11 0.59 1.71 200
[51] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.70 194
[52] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.70 194
[53] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Solubility=A
}0.11 0.59 1.70 194
SM-36
Table SM 4.1. Continued Selectivity 13BD/1B
Lhs rhs support confidence lift count[1] {Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[2] {Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[4] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[5] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92[6] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92[7] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92
[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92
[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92
[10] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.10 0.95 2.77 92
[11] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.10 0.95 2.77 92
[12] {Anion HBD Count=0,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75[13] {Anion HBD Count=0,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75[14] {Anion HBD Count=0,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75
[15] {Anion HBD Count=0,220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75
[16] {Anion HBD Count=0,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A} 0.08 0.94 2.74 75
[17] {Anion HBD Count=0,220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75
[18] {Anion HBD Count=0,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A} 0.08 0.94 2.74 75
[19] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.06 0.64 1.89 58[20] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58[21] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58
[22] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58
[23] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.06 0.64 1.89 58
[24] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58
[25] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.06 0.64 1.89 58[26] {100<Anion CPK Area Ų<125,Anion HBA Count=0} => {Selectivity=A} 0.07 0.63 1.84 68
[27] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A} 0.07 0.63 1.84 68
[28] {100<Anion CPK Area Ų<125,Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A} 0.05 0.61 1.80 51
[29] {220<Cation CPK Area Ų<230} => {Selectivity=A} 0.10 0.60 1.76 92[30] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A} 0.10 0.60 1.76 92[31] {Anion HBD Count=0,220<Cation CPK Area Ų<230} => {Selectivity=A} 0.08 0.56 1.64 75
[32] {Anion HBD Count=0,220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A} 0.08 0.56 1.64 75
[33] {Anion HBD Count=0,Cation CPK Area Ų>4200} => {Selectivity=A} 0.10 0.55 1.61 90[34] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A} 0.10 0.55 1.61 90[35] {Cation CPK Area Ų>4200} => {Selectivity=A} 0.11 0.54 1.57 105[36] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A} 0.11 0.54 1.57 105[37] {50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.08 0.53 1.55 70[38] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.08 0.53 1.55 70[39] {Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A} 0.07 0.52 1.53 68[40] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} => {Selectivity=A} 0.06 0.52 1.53 57
[41] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A} 0.06 0.52 1.53 57
SM-37
Table SM 4.1. Continued
Selectivity 13BD/B
lhs rhs support
confidence lift count
[1] {Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[2] {Cation.HBD.Count=2} =>
{Selectivity=A}
0.05 0.81 2.39 76
[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[4] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[5] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[6] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} =>
{Selectivity=A}
0.05 0.81 2.39 76
[7] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} =>
{Selectivity=A}
0.05 0.81 2.39 76
[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.81 2.39 76
[10]
{220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4}
=>
{Selectivity=A}
0.05 0.81 2.39 76
[11]
{220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2}
=>
{Selectivity=A}
0.05 0.81 2.39 76
[12] {Cation Polarizability>720} =
>{Selectivity=A
}0.06 0.60 1.76 89
[13] {Cation CPK Area Ų>4200,Cation Polarizability>720} =
>{Selectivity=A
}0.06 0.60 1.76 89
[14] {Cation Polarizability>720,Cation.HBA.Count=2} =
>{Selectivity=A
}0.06 0.60 1.76 89
[15] {Cation Polarizability>720,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.60 1.76 89
[16] {Cation CPK Area Ų>4200,Cation.HBA.Count=2} =
>{Selectivity=A
}0.06 0.60 1.76 89
[17] {Cation CPK Area Ų>4200,Cation Polarizability>720,Cation.HBA.Count=2} =
>{Selectivity=A
}0.06 0.60 1.76 89
[18] {Cation CPK Area Ų>4200,Cation Polarizability>720,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.60 1.76 89
[19] {Cation Polarizability>720,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.06 0.60 1.76 89
[20] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.06 0.60 1.76 89
[21] {Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.08 0.58 1.72 121
[22] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.08 0.58 1.72 121
[23] {150<Anion CPK Area Ų<175,Anion HBD Count=1} =
>{Selectivity=A
}0.05 0.57 1.68 79
[24] {150<Anion CPK Area Ų<175,49<Anion CPK Area Ų<51,Anion HBD Count=1} =
>{Selectivity=A
}0.05 0.57 1.68 79
[25] {75<Anion CPK Area Ų<100,43<Anion CPK Area Ų<44} =
>{Selectivity=A
}0.07 0.56 1.65 109
[26] {75<Anion CPK Area Ų<100,43<Anion CPK Area Ų<44,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.56 1.64 86
[27] {75<Anion CPK Area Ų<100} =
>{Selectivity=A
}0.09 0.52 1.55 143
[28] {49<Anion CPK Area Ų<51,Anion HBD Count=1} =
>{Selectivity=A
}0.05 0.52 1.54 80
[29] {Anion HBD Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.06 0.52 1.54 83
[30] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.52 1.54 83
[31] {75<Anion CPK Area Ų<100,Cation.HBD.Count=0} =
>{Selectivity=A
}0.07 0.52 1.53 112
[32] {Anion HBD Count=1} =
>{Selectivity=A
}0.10 0.51 1.50 155
SM-38
Table SM 4.1. Continued Selectivity 13BD/C2B
lhs rhs support
confidence lift coun
t
[1] {Anion CPK Area Ų>300} =>
{Selectivity=A}
0.11 0.86 2.36 25
[2] {Anion CPK Area Ų>57} =>
{Selectivity=A}
0.11 0.86 2.36 25
[3] {Anion CPK Area Ų>300,Anion CPK Area Ų>57} =>
{Selectivity=A}
0.11 0.86 2.36 25
[4] {Anion CPK Area Ų>300,Anion HBA Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[5] {Anion CPK Area Ų>300,Anion HBD Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[6] {Anion CPK Area Ų>57,Anion HBA Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[7] {Anion CPK Area Ų>57,Anion HBD Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[8] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBA Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[9] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Anion HBD Count=0} =>
{Selectivity=A}
0.11 0.86 2.36 25
[10] {Anion CPK Area Ų>300,Anion HBD Count=0,Anion HBA Count=0} =
>{Selectivity=A
}0.11 0.86 2.36 25
[11] {Anion CPK Area Ų>57,Anion HBD Count=0,Anion HBA Count=0} =
>{Selectivity=A
}0.11 0.86 2.36 25
[12] {Anion CPK Area Ų>300,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[13] {Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[14] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[15] {Anion CPK Area Ų>300,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[16] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[17] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[18] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.83 2.28 20
[19] {Anion CPK Area Ų>300,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[20] {Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[21] {Anion CPK Area Ų>300,Anion CPK Area Ų>57,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[22] {Anion CPK Area Ų>300,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[23] {Anion CPK Area Ų>300,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[24] {Anion CPK Area Ų>300,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[25] {Anion CPK Area Ų>57,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[26] {Anion CPK Area Ų>57,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[27] {Anion CPK Area Ų>57,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.08 0.82 2.24 18
[28] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.07 0.76 2.09 16
[29] {100<Anion CPK Area Ų<125,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.07 0.73 1.99 16
[30] {100<Anion CPK Area Ų<125,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.07 0.73 1.99 16
[31] {Anion HBD Count=0,Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.10 0.72 1.99 21
[32] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.72 1.99 21
[33] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.72 1.99 21
[34] {Anion HBA Count=0,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.05 0.67 1.83 12
[35] {Anion HBA Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =
>{Selectivity=A
}0.05 0.67 1.83 12
[36] {Anion HBD Count=0,Anion HBA Count=0,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.05 0.67 1.83 12
[37] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.11 0.63 1.73 24
[38] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =
>{Selectivity=A
}0.11 0.63 1.73 24
[39] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.63 1.72 22
[40] {Anion HBA Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.10 0.60 1.64 21
[41 {Anion HBA Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} = {Selectivity=A 0.10 0.60 1.64 21
SM-39
] > }[42] {Anion HBD Count=0,Anion HBA Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.10 0.60 1.64 21
[43] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.10 0.58 1.60 21
[44] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.58 1.60 21
[45] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.58 1.60 21
[46] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.58 1.60 21
[47] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =
>{Selectivity=A
}0.10 0.58 1.60 21
[48] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.58 1.60 21
[49] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.10 0.58 1.60 21
[50] {Anion HBD Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.17 0.56 1.54 37
[51] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.17 0.56 1.54 37
SM-40
Table SM 4.1. Continued Selectivity 13BD/T2B
lhs rhs support
confidence lift coun
t
[1] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65} =>
{Selectivity=A}
0.06 0.79 2.32 72
[2] {50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =>
{Selectivity=A}
0.06 0.79 2.32 72
[3] {Cation CPK Area Ų>4200,Cation.HBA.Count=3} =>
{Selectivity=A}
0.06 0.79 2.32 72
[4] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBA.Count=3} =>
{Selectivity=A}
0.06 0.79 2.32 72
[5] {Cation CPK Area Ų>4200,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =>
{Selectivity=A}
0.06 0.79 2.32 72
[6] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0,Cation.HBA.Count=3} =>
{Selectivity=A}
0.06 0.79 2.32 72
[7] {Cation CPK Area Ų>4200,Cation.HBD.Count=0,Cation.HBA.Count=3} =>
{Selectivity=A}
0.06 0.79 2.32 72
[8] {100<Anion CPK Area Ų<125,Anion HBA Count=0} =>
{Selectivity=A}
0.07 0.70 2.05 88
[9] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} =>
{Selectivity=A}
0.07 0.70 2.05 88
[10] {100<Anion CPK Area Ų<125,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.05 0.66 1.95 67
[11] {50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.07 0.63 1.84 91
[12] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =
>{Selectivity=A
}0.07 0.63 1.84 91
[13] {Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.07 0.62 1.83 91
[14] {Anion HBD Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.09 0.62 1.81 111
[15] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.09 0.62 1.81 111
[16] {Anion HBA Count=0} =
>{Selectivity=A
}0.15 0.61 1.80 197
[17] {Anion HBD Count=0,Anion HBA Count=0} =
>{Selectivity=A
}0.15 0.61 1.80 197
[18] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} =
>{Selectivity=A
}0.06 0.61 1.80 74
[19] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.61 1.80 74
[20] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.06 0.61 1.80 74
[21] {Anion HBA Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.12 0.61 1.79 155
[22] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.12 0.61 1.79 155
[23] {Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.10 0.60 1.77 133
[24] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.10 0.60 1.77 133
[25] {100<Anion CPK Area Ų<125,45<Anion CPK Area Ų<47,Anion HBD Count=0} =
>{Selectivity=A
}0.06 0.60 1.75 72
[26] {Anion HBA Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.10 0.58 1.69 129
[27] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.10 0.58 1.69 129
[28] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.10 0.58 1.69 129
[29] {47<Anion CPK Area Ų<49,Anion HBA Count=0} =
>{Selectivity=A
}0.05 0.57 1.66 69
[30] {125<Anion CPK Area Ų<150,Anion HBA Count=0} =
>{Selectivity=A
}0.05 0.57 1.66 69
[31] {47<Anion CPK Area Ų<49,Anion HBD Count=0,Anion HBA Count=0} =
>{Selectivity=A
}0.05 0.57 1.66 69
[32] {125<Anion CPK Area Ų<150,Anion HBD Count=0,Anion HBA Count=0} =
>{Selectivity=A
}0.05 0.57 1.66 69
[33] {100<Anion CPK Area Ų<125,Anion HBD Count=0} =
>{Selectivity=A
}0.10 0.56 1.63 135
[34] {45<Anion CPK Area Ų<47,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.06 0.55 1.63 72
[35] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBD.Count=0} =
>{Selectivity=A
}0.08 0.55 1.61 105
[36] {43<Anion CPK Area Ų<44,Anion HBD Count=0} =
>{Selectivity=A
}0.06 0.55 1.61 73
[37] {45<Anion CPK Area Ų<47,Anion HBD Count=0} =
>{Selectivity=A
}0.07 0.55 1.61 91
[38] {100<Anion CPK Area Ų<125,45<Anion CPK Area Ų<47} =
>{Selectivity=A
}0.06 0.52 1.53 77
[39] {100<Anion CPK Area Ų<125} =
>{Selectivity=A
}0.11 0.52 1.52 140
[40 {75<Anion CPK Area Ų<100,Anion HBD Count=0} = {Selectivity=A 0.06 0.52 1.52 73
SM-41
] > }[41] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBA.Count=2} =
>{Selectivity=A
}0.07 0.52 1.51 87
[42] {100<Anion CPK Area Ų<125,Cation.HBD.Count=0} =
>{Selectivity=A
}0.08 0.51 1.51 109
SM-42
Table SM 4.1. Continued Selectivity 13BD/iso-butane
lhs rhs support confidence lift coun
t
[1] {Cation.HBD.Count=2} =>
{Selectivity=A}
0.06 0.97 2.69 95
[2] {Cation.HBA.Count=4} =>
{Selectivity=A}
0.06 0.97 2.69 95
[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.06 0.97 2.69 95
[4] {350<Cation CPK Area Ų<420,Cation.HBD.Count=2} =>
{Selectivity=A}
0.06 0.97 2.69 95
[5] {350<Cation CPK Area Ų<420,Cation.HBA.Count=4} =>
{Selectivity=A}
0.06 0.97 2.69 95
[6] {350<Cation CPK Area Ų<420,Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.06 0.97 2.69 95
[7] {Anion HBD Count=0,Cation.HBD.Count=2} =>
{Selectivity=A}
0.05 0.96 2.67 78
[8] {Anion HBD Count=0,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.96 2.67 78
[9] {Anion HBD Count=0,Cation.HBD.Count=2,Cation.HBA.Count=4} =>
{Selectivity=A}
0.05 0.96 2.67 78
[10] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBD.Count=2} =
>{Selectivity=A
}0.05 0.96 2.67 78
[11] {Anion HBD Count=0,350<Cation CPK Area Ų<420,Cation.HBA.Count=4} =
>{Selectivity=A
}0.05 0.96 2.67 78
[12] {Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.10 0.61 1.69 151
[13] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.10 0.61 1.69 151
[14] {Anion HBD Count=0,Cation CPK Area Ų>4200} =
>{Selectivity=A
}0.08 0.59 1.65 117
[15] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} =
>{Selectivity=A
}0.08 0.59 1.65 117
[16] {Cation.HBD.Count=0,Cation.HBA.Count=3} =
>{Selectivity=A
}0.06 0.56 1.54 88
[17] {Anion HBD Count=0,350<Cation CPK Area Ų<420} =
>{Selectivity=A
}0.06 0.55 1.53 88
SM-43
Table SM 4.1. Continued Selectivity 13BD/iso-butene
lhs rhs support confidence lift count
[1] {Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[2] {Cation.HBD.Count=2} => {Selectivity=A}
0.06 0.98 2.81 96
[3] {Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[4] {220<Cation CPK Area Ų<230,Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[5] {54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[6] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2} => {Selectivity=A}
0.06 0.98 2.81 96
[7] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A}
0.06 0.98 2.81 96
[8] {220<Cation CPK Area Ų<230,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[9] {54.5<Cation Polarizability<57.9,Cation.HBD.Count=2,Cation.HBA.Count=4} => {Selectivity=A}
0.06 0.98 2.81 96
[10] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBA.Count=4} => {Selectivity=A
}0.06 0.98 2.81 96
[11] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9,Cation.HBD.Count=2} => {Selectivity=A
}0.06 0.98 2.81 96
[12] {100<Anion CPK Area Ų<125,Anion HBA Count=0} => {Selectivity=A}
0.05 0.71 2.03 89
[13] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A}
0.05 0.71 2.03 89
[14] {Anion HBD Count=0,50.2<Cation Polarizability<51.65} => {Selectivity=A}
0.05 0.68 1.94 90
[15] {Anion HBD Count=0,50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A}
0.05 0.68 1.94 90
[16] {50.2<Cation Polarizability<51.65} => {Selectivity=A}
0.07 0.65 1.87 108
[17] {50.2<Cation Polarizability<51.65,Cation.HBD.Count=0} => {Selectivity=A}
0.07 0.65 1.87 108
[18] {Anion HBD Count=0,Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A}
0.05 0.65 1.86 87
[19] {Anion HBD Count=0,Cation CPK Area Ų>4200} => {Selectivity=A}
0.08 0.64 1.83 135
[20] {Anion HBD Count=0,Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A}
0.08 0.64 1.83 135
[21] {Cation CPK Area Ų>4200} => {Selectivity=A}
0.10 0.63 1.80 163
[22] {Cation CPK Area Ų>4200,Cation.HBD.Count=0} => {Selectivity=A}
0.10 0.63 1.80 163
[23] {Cation.HBD.Count=0,Cation.HBA.Count=3} => {Selectivity=A}
0.06 0.62 1.78 104
[24] {Anion HBA Count=0} => {Selectivity=A}
0.13 0.60 1.71 209
[25] {Anion HBD Count=0,Anion HBA Count=0} => {Selectivity=A}
0.13 0.60 1.71 209
[26] {45<Anion CPK Area Ų<47,Anion HBD Count=0} => {Selectivity=A}
0.06 0.59 1.68 103
[27] {100<Anion CPK Area Ų<125,Anion HBD Count=0} => {Selectivity=A}
0.09 0.58 1.67 150
[28] {43<Anion CPK Area Ų<44,Anion HBD Count=0} => {Selectivity=A}
0.05 0.57 1.63 85
[29] {Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A}
0.09 0.57 1.62 155
[30] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBD.Count=0} => {Selectivity=A}
0.09 0.57 1.62 155
[31] {Anion HBD Count=0,220<Cation CPK Area Ų<230} => {Selectivity=A}
0.06 0.56 1.61 99
[32] {Anion HBD Count=0,220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A
}0.06 0.56 1.61 99
[33] {100<Anion CPK Area Ų<125,Anion HBD Count=0,Cation.HBD.Count=0} => {Selectivity=A}
0.07 0.55 1.58 112
[34] {Anion HBA Count=0,Cation.HBA.Count=2} => {Selectivity=A}
0.08 0.53 1.52 128
[35] {Anion HBA Count=0,Cation.HBD.Count=0,Cation.HBA.Count=2} => {Selectivity=A}
0.08 0.53 1.52 128
[36] {Anion HBD Count=0,Anion HBA Count=0,Cation.HBA.Count=2} => {Selectivity=A}
0.08 0.53 1.52 128
[37] {100<Anion CPK Area Ų<125} => {Selectivity=A}
0.10 0.53 1.52 158
[38] {220<Cation CPK Area Ų<230} => {Selectivity=A}
0.07 0.53 1.51 116
[39] {220<Cation CPK Area Ų<230,54.5<Cation Polarizability<57.9} => {Selectivity=A}
0.07 0.53 1.51 116
SM-44
Table SM 4.2 The Solubulity/Selectivity Class Distribution of Anions and Cations for All Datasets
SOLUBILITY SELECTIVITY 13BD OVER13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-butene
Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count* Lift* Count**[A1] 0.67 2 0.98 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.55 3 0.37 2 0.56 4 0.61 4 0.92 7 0.72 6[A1] 1.37 4 1.05 2 0.94 4 1.25 3 1.52 3 0.87 3 0.85 3 0.61 3 2.16 11 1.95 13 1.54 9 1.42 9 1.74 13[A1] 0.97 3 0.97 2 1.13 5 1.06 3 0.99 2 1.30 5 1.35 5 1.78 10 0.55 3 0.56 4 0.92 6 0.71 5 0.61 5[A2] 0.37 2 0.42 2 0.70 4 0.51 3 0.50 2 0.47 3 0.46 3 1.47 1 0.47 3 - - - - 0.35 2 0.41 2[A2] 1.35 7 0.90 4 0.90 5 0.98 5 1.01 4 1.01 6 1.32 8 1.63 1 1.82 11 1.26 2 1.62 2 0.83 4 0.46 2[A2] 1.28 7 1.66 8 1.39 8 1.50 9 1.49 6 1.50 10 1.25 8 - - 0.77 5 1.75 3 1.45 2 1.85 10 2.10 10[A3] 0.39 3 0.52 3 0.66 6 0.55 4 0.60 3 0.47 4 0.47 4 1.47 1 - - - - - - 0.35 1 0.41 1[A3] 1.34 10 1.11 6 0.79 7 1.27 8 1.01 5 1.28 10 1.38 11 - - 1.35 6 3.15 2 1.62 1 0.41 1 0.46 1[A3] 1.27 10 1.37 8 1.53 14 1.21 9 1.39 7 1.26 11 1.19 10 1.42 1 1.66 8 - - 1.45 1 2.22 6 2.10 5[A4] 0.43 3 0.45 2 0.66 4 0.54 3 0.60 2 0.47 3 0.61 4 0.49 1 0.31 2 0.31 2 0.34 2 0.48 4 0.25 2[A4] 1.47 10 0.97 4 1.02 6 0.83 4 1.21 4 1.01 6 0.82 5 0.54 1 1.82 11 0.50 3 0.38 2 1.73 12 1.81 13[A4] 1.11 8 1.57 7 1.31 8 1.59 9 1.19 4 1.50 10 1.56 10 1.90 4 0.92 6 2.15 14 2.22 13 0.90 7 1.02 8[A5] 0.67 2 0.98 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.46 3 0.16 1 0.80 6 0.55 4 1.58 12 0.96 8[A5] 1.37 4 1.05 2 0.94 4 0.83 2 1.52 3 0.87 3 0.85 3 1.37 8 1.99 12 1.58 11 2.01 13 0.63 4 1.60 12[A5] 0.97 3 0.97 2 1.13 5 1.42 4 0.99 2 1.30 5 1.35 5 1.20 8 0.92 6 0.66 5 0.55 4 0.71 5 0.49 4[A6] 0.21 1 0.23 1 0.92 4 0.41 2 - - 0.39 2 0.36 2 1.47 2 2.07 14 0.65 2 0.96 2 0.58 4 0.30 2[A6] 1.32 6 0.73 3 0.94 4 0.71 3 1.52 4 1.07 5 1.17 6 - - 0.47 3 0.35 1 - - 1.57 9 0.67 4[A6] 1.46 7 2.02 9 1.13 5 1.82 9 1.49 4 1.52 8 1.48 8 1.42 2 0.44 3 1.95 6 1.94 4 0.94 6 2.01 13[A7] 0.67 2 0.74 2 0.92 4 0.72 2 0.50 1 0.81 3 0.79 3 0.37 2 0.47 3 0.56 4 0.45 3 1.32 10 0.72 6[A7] 1.37 4 0.79 2 0.94 4 1.66 4 1.52 3 0.87 3 0.85 3 0.81 4 1.66 10 1.95 13 1.36 8 0.95 6 1.74 13[A7] 0.97 3 1.46 4 1.13 5 0.71 2 0.99 2 1.30 5 1.35 5 1.78 10 0.92 6 0.56 4 1.22 8 0.71 5 0.61 5[A8] 0.64 3 0.74 2 0.85 4 0.96 3 0.75 2 0.99 4 0.79 3 0.46 3 0.15 1 0.80 6 0.58 4 1.69 14 1.32 11[A8] 1.10 5 1.18 3 0.88 4 1.11 3 0.76 2 1.07 4 1.42 5 1.54 9 1.89 12 1.58 11 2.11 13 0.72 5 1.20 9[A8] 1.25 6 1.09 3 1.26 6 0.94 3 1.49 4 0.95 4 0.81 3 1.05 7 1.02 7 0.66 5 0.44 3 0.52 4 0.49 4[A9] 0.60 5 0.27 2 0.92 4 0.58 5 0.30 2 0.55 5 0.65 6 1.47 1 1.92 15 1.47 1 - - 0.69 2 1.15 2[A9] 0.86 7 1.43 10 0.94 4 1.33 10 1.06 7 1.07 9 1.28 11 1.63 1 0.41 3 1.58 1 3.24 2 0.41 1 - -[A9] 1.52 13 1.32 10 1.13 5 1.13 10 1.64 11 1.38 13 1.10 10 - - 0.63 5 - - - - 1.85 5 1.77 3[A10] 0.16 1 0.20 1 0.69 3 0.28 2 0.21 1 0.24 2 0.35 3 1.47 1 1.80 14 - - - - 0.55 2 0.96 2[A10] 1.30 8 1.05 5 1.18 5 1.43 9 0.87 4 1.28 10 1.25 10 1.63 1 0.68 5 2.10 2 3.24 2 0.33 1 - -[A10] 1.54 10 1.75 9 1.13 5 1.35 10 1.91 9 1.49 13 1.43 12 - - 0.51 4 0.97 1 - - 2.07 7 1.96 4[A11] 1.47 1 - - 0.75 3 0.29 1 - - 0.23 1 0.39 2 1.47 1 1.67 13 - - - - 0.43 2 0.52 2[A11] 1.63 1 1.58 4 0.77 3 1.00 3 1.52 3 1.23 5 0.84 4 1.63 1 0.68 5 1.26 2 3.24 2 0.25 1 0.58 2[A11] - - 1.46 4 1.47 6 1.70 6 1.49 3 1.54 7 1.78 9 - - 0.63 5 1.75 3 - - 2.28 10 1.87 7[A12] 1.50 6 1.47 4 0.92 4 1.44 4 1.12 3 1.48 6 1.32 5 2.04 16 0.14 1 2.03 18 2.04 17 1.94 14 2.10 19[A12] 0.51 2 0.79 2 0.94 4 0.83 2 1.14 3 0.80 3 0.85 3 0.57 4 0.30 2 0.61 5 0.68 5 0.50 3 0.49 4[A12] 0.97 4 0.73 2 1.13 5 0.71 2 0.74 2 0.71 3 0.81 3 0.37 3 2.50 18 0.34 3 0.24 2 0.44 3 0.34 3[A13] 1.47 2 - - 0.60 2 0.29 1 - - 0.23 1 0.39 2 1.47 2 1.84 15 0.73 2 0.58 1 0.44 3 0.30 2[A13] - - 1.58 3 1.23 4 1.00 3 1.52 3 0.74 3 0.84 4 - - 0.66 5 - - 0.65 1 1.05 6 0.67 4[A13] 1.42 2 1.46 3 1.18 4 1.70 6 1.49 3 1.98 9 1.78 9 1.42 2 0.49 4 2.19 6 1.74 3 1.56 10 2.01 13[A14] 1.47 2 - - - - - - - - - - - - 1.47 2 1.89 16 0.84 2 0.96 2 0.53 4 0.29 2[A14] - - - - 1.53 4 - - - - 0.80 1 1.57 2 - - 0.63 5 - - - - 1.89 12 0.64 4[A14] 1.42 2 2.91 2 1.47 4 2.83 - 2.98 2 2.14 3 1.48 2 1.42 2 0.47 4 2.09 5 1.94 4 0.71 5 2.06 14
*The three values of lifts and counts given in the same box of columns represent the values for high, medium, and low solubility/selectivity classes of each anion or cation in descending order. For example in the red colored cell; the lift values of [A1] are 0.67, 1.37, and 0.97 for high, medium, and low 13BD solubility classes the corresponding count values of 2, 4, and 3 respectively. The cells marked with “-“ indicate that there is
no instance in corresponding class.
SM-45
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A15] 1.60 8 1.34 5 0.85 6 1.44 6 1.19 4 1.58 8 1.57 7 1.76 12 0.18 1 2.00 17 1.88 15 0.69 4 1.91 16[A15] 0.82 4 0.86 3 0.88 6 0.55 2 1.21 4 0.85 4 0.72 3 0.98 6 0.39 2 0.38 3 0.56 4 2.07 10 0.67 5[A15] 0.58 3 0.79 3 1.26 9 0.94 4 0.60 2 0.57 3 0.69 3 0.28 2 2.37 13 0.58 5 0.51 4 0.37 2 0.37 3[A16] 1.50 4 0.98 2 0.69 3 1.08 3 1.00 2 1.32 4 1.09 3 1.96 16 0.20 1 2.15 19 2.16 18 2.05 17 2.21 20[A16] 0.77 2 1.05 2 1.18 5 0.83 2 1.01 2 1.07 3 1.17 3 0.54 4 0.84 4 0.61 5 0.54 4 0.58 4 0.49 4[A16] 0.73 2 0.97 2 1.13 5 1.06 3 0.99 2 0.64 2 0.74 2 0.47 4 1.94 10 0.22 2 0.24 2 0.26 2 0.23 2[A17] 0.53 3 0.68 3 0.70 4 0.68 4 0.69 3 0.66 4 0.65 4 1.17 2 0.59 4 0.42 1 0.48 1 0.52 3 0.30 2[A17] 1.45 8 0.73 3 0.90 5 0.78 4 0.70 3 0.89 5 1.22 7 - - 1.42 9 1.35 3 0.54 1 1.24 6 0.67 4[A17] 1.03 6 1.57 7 1.39 8 1.50 9 1.60 7 1.43 9 1.15 7 1.71 3 1.02 7 1.25 3 1.94 4 1.30 7 2.01 13[A18] 0.75 2 0.59 1 0.75 3 0.96 2 - - 1.11 3 0.73 2 1.59 13 0.52 3 2.03 18 1.80 15 2.20 19 2.02 19[A18] 0.77 2 1.26 2 1.28 5 1.11 2 2.28 3 0.80 2 0.78 2 0.95 7 1.85 10 0.61 5 0.95 7 0.55 4 0.59 5[A18] 1.46 4 1.16 2 0.98 4 0.94 2 0.74 1 1.07 3 1.48 4 0.47 4 0.69 4 0.34 3 0.24 2 0.12 1 0.33 3[A19] 1.73 19 1.96 22 2.09 23 2.36 27 1.90 21 2.42 27 2.47 28 - - - - - - - - - - - -[A19] 1.03 11 0.96 10 0.93 10 0.50 5 0.92 10 0.58 6 0.38 4 - - - - - - - - 3.31 1 - -[A19] 0.27 3 0.09 1 - - 0.09 1 0.18 2 - - 0.09 1 - - - - - - - - - - 2.94 1[A20] 0.75 6 0.79 4 0.83 8 0.96 6 0.92 4 0.74 6 0.73 6 0.73 1 - - 0.20 1 - - 0.18 1 0.30 2[A20] 1.16 9 1.05 5 0.85 8 0.92 5 0.93 4 1.20 9 0.91 7 0.81 1 0.35 1 0.63 3 1.22 3 0.66 3 0.84 5[A20] 1.10 9 1.16 6 1.32 13 1.10 7 1.15 5 1.07 9 1.36 11 1.42 2 2.59 8 2.14 11 1.82 5 2.17 11 1.86 12[A21] 1.60 8 1.23 5 0.75 4 1.44 6 1.49 5 1.58 8 1.57 7 1.47 10 0.12 1 1.96 16 1.70 13 0.87 5 1.79 15[A21] 0.82 4 0.79 3 1.15 6 0.55 2 0.91 3 0.85 4 0.96 4 1.14 7 1.05 8 0.53 4 0.88 6 1.86 9 0.67 5[A21] 0.58 3 0.97 4 1.10 6 0.94 4 0.60 2 0.57 3 0.46 2 0.43 3 1.82 15 0.49 4 0.40 3 0.37 2 0.49 4[A22] 1.45 14 1.10 9 1.22 13 1.22 11 1.14 8 1.43 14 1.20 12 0.73 1 - - 0.23 1 - - 2.77 1 0.38 2[A22] 1.28 12 0.79 6 1.44 15 0.90 7 0.87 6 1.43 13 0.97 9 0.81 1 3.15 1 0.48 2 1.08 2 - - 0.64 3[A22] 0.30 3 1.09 9 0.37 4 0.87 8 0.99 7 0.20 2 0.82 8 1.42 2 - - 2.25 10 1.94 4 - - 1.96 10[A23] 1.38 6 1.31 4 0.82 6 1.31 5 1.49 4 1.59 7 1.45 6 1.47 10 0.98 1 2.08 17 1.83 14 1.31 8 1.79 15[A23] 1.19 5 1.40 4 0.84 6 0.91 3 1.14 3 1.23 5 0.78 3 1.14 7 - - 0.39 3 0.74 5 1.36 7 0.80 6[A23] 0.45 2 0.32 1 1.34 10 0.77 3 0.37 1 0.22 1 0.74 3 0.43 3 1.94 2 0.49 4 0.40 3 0.35 2 0.37 3[A24] 1.04 8 1.26 6 0.83 8 1.35 7 1.38 6 1.03 9 1.11 8 0.45 2 - - 0.31 2 0.18 1 0.28 1 0.57 4[A24] 0.80 6 1.13 5 0.95 9 1.11 5 1.17 5 0.74 6 0.75 5 0.75 3 3.15 1 1.66 10 1.01 5 0.66 2 1.60 10[A24] 1.14 9 0.62 3 1.22 12 0.57 3 0.46 2 1.21 11 1.13 8 1.75 8 - - 1.08 7 1.82 10 2.07 7 0.88 6[A25] 1.09 8 1.36 6 0.83 8 1.16 6 1.38 6 1.13 8 1.16 8 0.42 2 - - 0.46 3 0.17 1 0.52 3 0.65 5[A25] 0.84 6 0.73 3 1.06 10 1.11 5 0.70 3 0.91 6 0.63 4 0.70 3 3.15 1 1.66 10 1.33 7 1.03 5 1.75 12[A25] 1.06 8 0.90 4 1.12 11 0.76 4 0.92 4 0.95 7 1.19 8 1.83 9 - - 0.92 6 1.54 9 1.48 8 0.67 5[A26] 1.97 21 1.12 11 1.36 15 1.20 12 1.17 11 1.57 17 1.27 14 0.73 1 - - - - - - 0.40 1 0.30 2[A26] 0.77 8 1.09 10 1.39 15 1.38 12 0.98 9 1.20 12 1.37 14 0.81 1 2.91 1 0.57 2 0.65 1 - - 0.84 5[A26] 0.27 3 0.80 8 0.27 3 0.49 5 0.85 8 0.27 3 0.37 4 1.42 2 - - 2.39 9 2.33 4 2.54 6 1.86 12[A27] 1.00 3 0.49 1 0.69 3 0.72 2 - - 0.89 3 1.09 3 0.80 6 0.16 1 1.69 15 1.08 9 1.85 16 1.91 18[A27] 1.03 3 1.58 3 1.18 5 0.83 2 2.02 4 0.96 3 1.17 3 1.77 12 2.15 13 0.85 7 1.49 11 0.69 5 0.71 6[A27] 0.97 3 0.97 2 1.13 5 1.42 4 0.99 2 1.14 4 0.74 2 0.52 4 0.77 5 0.45 4 0.48 4 0.37 3 0.33 3[A28] 1.50 7 1.31 4 0.90 6 1.05 4 1.49 4 1.27 6 1.45 6 1.60 12 0.18 1 2.08 17 1.80 15 1.69 14 1.99 18[A28] 1.10 5 1.05 3 0.92 6 1.21 4 0.76 2 1.14 5 0.52 2 1.03 7 0.20 1 0.66 5 0.68 5 0.43 3 0.62 5[A28] 0.42 2 0.65 2 1.18 8 0.77 3 0.74 2 0.61 3 0.99 4 0.39 3 2.55 14 0.24 2 0.48 4 0.77 6 0.34 3
SM-46
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A29] 1.04 9 1.15 7 1.12 12 1.10 8 1.16 7 1.12 11 1.12 10 0.73 1 - - 0.37 1 - - 1.39 1 0.41 2[A29] 1.07 9 0.88 5 1.44 15 0.95 6 0.84 5 0.88 8 0.72 6 0.81 1 - - 0.79 2 1.30 2 - - 0.69 3[A29] 0.90 8 0.97 6 0.46 5 0.94 7 0.99 6 0.99 10 1.14 10 1.42 2 2.91 1 1.83 5 1.74 3 1.48 1 1.89 9[A30] 1.27 11 1.26 6 0.80 8 0.91 6 1.28 6 0.91 8 1.06 8 0.42 2 - - 0.31 2 0.18 1 0.46 3 0.62 5[A30] 0.83 7 1.13 5 1.02 10 1.05 6 1.08 5 0.86 7 0.85 6 0.70 3 0.35 1 1.66 10 0.81 4 2.02 11 1.67 12[A30] 0.90 8 0.62 3 1.18 12 1.04 7 0.64 3 1.21 11 1.08 8 1.83 9 2.59 8 1.08 7 2.00 11 0.66 4 0.77 6[A31] 0.95 6 0.92 5 0.75 3 0.69 5 1.00 5 0.67 5 0.79 6 1.47 1 1.84 15 0.98 1 1.44 1 0.35 2 0.96 2[A31] 1.14 7 0.79 4 1.02 4 0.95 6 0.81 4 0.87 6 1.14 8 - - 0.66 5 1.05 1 - - 0.41 2 0.53 1[A31] 0.92 6 1.27 7 1.23 5 1.35 10 1.19 6 1.43 11 1.08 8 1.42 1 0.49 4 0.97 1 1.45 1 2.22 12 1.47 3[A32] 0.40 2 0.37 1 0.92 4 0.48 2 - - 0.39 2 0.58 3 0.65 2 0.74 5 0.31 2 0.34 2 0.84 7 0.52 4[A32] 1.03 5 1.18 3 0.94 4 1.11 4 2.02 4 0.85 4 0.63 3 0.72 2 1.57 10 0.83 5 0.57 3 1.44 10 1.75 12[A32] 1.56 8 1.46 4 1.13 5 1.42 6 0.99 2 1.71 9 1.78 9 1.58 5 0.73 5 1.85 12 2.05 12 0.77 6 0.80 6[A33] 0.12 1 0.52 3 0.70 4 0.35 3 0.35 2 0.33 3 0.43 4 1.47 1 1.03 7 - - - - 1.11 2 1.15 2[A33] 1.19 10 1.48 8 0.90 5 1.60 12 1.07 6 1.42 12 1.39 12 1.63 1 1.26 8 1.58 1 1.62 1 - - - -[A33] 1.69 15 1.03 6 1.39 8 1.13 10 1.58 9 1.27 12 1.21 11 - - 0.73 5 1.46 1 1.45 1 1.78 3 1.77 3[A34] 0.53 3 0.80 3 0.52 4 0.62 3 0.66 2 0.70 4 0.73 4 0.98 2 0.18 1 0.35 2 0.44 2 0.46 3 0.29 2[A34] 1.09 6 0.86 3 1.07 8 1.19 5 1.35 4 0.94 5 0.98 5 - - 1.18 6 0.37 2 0.50 2 2.02 11 1.60 10[A34] 1.38 8 1.32 5 1.41 11 1.21 6 0.99 3 1.34 8 1.30 7 1.90 4 1.64 9 2.24 13 2.01 9 0.66 4 1.18 8[A35] 1.00 10 0.94 8 0.75 3 1.10 11 1.04 8 1.02 10 1.10 11 2.93 1 2.09 17 - - - - 0.79 2 0.96 1[A35] 0.72 7 1.01 8 1.28 5 0.80 7 1.06 8 0.88 8 1.08 10 - - 0.66 5 3.15 1 3.24 1 0.47 1 1.07 1[A35] 1.27 13 1.05 9 0.98 4 1.07 11 0.91 7 1.08 11 0.82 8 - - 0.24 2 - - - - 1.69 4 0.98 1[A36] 1.12 3 0.98 2 0.75 3 0.96 2 0.50 1 1.11 3 1.09 3 1.59 13 0.47 3 2.03 18 2.04 17 2.08 18 2.10 19[A36] 1.16 3 1.05 2 1.02 4 1.11 2 1.52 3 1.20 3 1.17 3 0.95 7 1.66 10 0.61 5 0.68 5 0.41 3 0.62 5[A36] 0.73 2 0.97 2 1.23 5 0.94 2 0.99 2 0.71 2 0.74 2 0.47 4 0.92 6 0.34 3 0.24 2 0.37 3 0.23 2[A37] 0.41 4 0.61 6 0.82 9 0.84 9 0.64 6 0.83 9 1.18 13 3.25 1 - - - - - - 2.77 1 2.87 1[A37] 1.70 16 1.63 15 1.67 18 1.82 17 1.52 14 1.80 18 1.47 15 - - - - - - - - - - - -[A37] 0.91 9 0.80 8 0.54 6 0.46 5 0.85 8 0.45 5 0.37 4 - - 2.91 3 - - - - - - - -[A38] 0.64 6 0.68 6 0.75 8 0.83 8 0.48 4 0.61 6 0.90 9 2.93 1 - - - - - - 2.77 1 1.44 1[A38] 1.54 14 1.21 10 1.05 11 1.43 12 1.34 11 1.88 17 1.73 16 - - 0.31 1 - - - - - - - -[A38] 0.84 8 1.12 10 1.20 13 0.81 8 1.19 10 0.59 6 0.41 4 - - 2.62 9 2.92 1 - - - - 1.47 1[A39] 0.75 2 0.98 2 0.92 4 0.72 2 0.50 1 1.11 3 1.09 3 0.62 4 0.23 1 0.93 7 0.58 4 1.69 14 1.56 13[A39] 0.77 2 1.05 2 0.94 4 0.83 2 1.52 3 1.20 3 1.17 3 1.54 9 1.94 8 1.58 11 1.95 12 0.72 5 1.07 8[A39] 1.46 4 0.97 2 1.13 5 1.42 4 0.99 2 0.71 2 0.74 2 0.90 6 0.90 4 0.53 4 0.58 4 0.52 4 0.37 3[A40] 0.39 3 0.52 3 0.60 4 0.50 4 0.37 2 0.47 4 0.47 4 1.47 1 0.47 3 - - - - 0.20 1 0.26 1[A40] 1.47 11 1.11 6 1.07 7 1.16 8 1.14 6 1.28 10 1.38 11 1.63 1 1.82 11 1.58 2 3.24 2 0.71 3 0.29 1[A40] 1.14 9 1.37 8 1.32 9 1.35 11 1.49 8 1.26 11 1.19 10 - - 0.77 5 1.46 2 - - 2.12 10 2.41 9[A41] 1.96 2 - - - - - - - - - - - - 1.96 2 2.01 17 0.84 2 1.15 2 0.44 3 0.38 2[A41] - - - - 1.53 4 0.95 2 - - 0.91 2 0.78 2 - - 0.63 5 - - - - 1.05 6 0.43 2[A41] 0.95 1 2.91 4 1.47 4 2.02 5 2.98 2 2.04 5 2.23 6 0.95 1 0.35 3 2.09 5 1.74 3 1.56 10 2.16 11[A42] 0.26 2 0.39 2 0.85 4 0.51 3 0.21 1 0.27 2 0.36 3 1.47 1 1.77 12 0.49 1 - - 0.29 2 0.32 2[A42] 1.21 9 0.84 4 0.88 4 1.17 6 0.65 3 1.60 11 1.31 10 1.63 1 0.79 5 0.53 1 2.16 2 1.74 10 0.53 3[A42] 1.53 12 1.75 9 1.26 6 1.33 8 2.13 10 1.17 9 1.36 11 - - 0.44 3 1.95 4 0.97 1 1.09 7 2.13 13
SM-47
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A43] 1.55 15 1.16 11 1.27 14 1.21 13 0.96 9 1.48 16 1.45 16 - - - - - - - - 2.77 1 - -[A43] 1.28 12 1.35 12 1.67 18 1.39 13 1.41 13 1.20 12 1.17 12 3.25 1 - - - - - - - - - - -[A43] 0.20 2 0.52 5 0.09 1 0.46 5 0.64 6 0.36 4 0.37 4 - - 2.91 1 - - - - - - - -[A44] 0.53 3 0.59 2 0.66 4 0.62 3 0.66 2 0.52 3 0.73 4 0.73 2 0.16 1 0.31 2 0.34 2 0.66 5 0.39 3[A44] 1.27 7 1.26 4 1.02 6 0.71 3 1.35 4 1.13 6 0.98 5 0.41 1 1.99 12 0.83 5 0.38 2 1.73 11 1.89 13[A44] 1.20 7 1.16 4 1.31 8 1.62 8 0.99 3 1.34 8 1.30 7 1.78 5 0.92 6 1.85 12 2.22 13 0.71 5 0.80 6[A45] 0.40 2 0.74 2 0.85 4 0.64 2 0.50 1 0.63 3 0.67 3 0.39 2 0.62 4 0.29 2 0.30 2 1.21 10 0.60 5[A45] 0.82 4 0.79 2 0.88 4 1.48 4 1.52 3 0.69 3 0.72 3 0.65 3 1.66 10 1.89 12 0.85 5 1.30 9 1.74 13[A45] 1.75 9 1.46 4 1.26 6 0.94 3 0.99 2 1.63 8 1.60 7 1.90 10 0.77 5 0.88 6 1.84 12 0.52 4 0.74 6[A46] - - 2.86 32 2.99 33 2.89 33 2.90 32 2.96 33 2.91 33 - - - - - - - - - - 2.87 1[A46] - - 0.10 1 - - - - 0.09 1 - - - - - - - - - - - - - - - -[A46] - - - - - - - - - - - - - - - - - - - - - - - - - -[A47] 0.71 5 0.49 3 0.75 3 0.66 5 0.53 3 0.47 4 0.67 6 1.47 1 1.92 15 0.59 1 - - 0.31 2 0.82 2[A47] 1.03 7 1.23 7 1.28 5 1.06 7 1.07 6 1.02 8 0.96 8 1.63 1 0.68 5 0.63 1 3.24 2 0.37 2 0.92 2[A47] 1.25 9 1.29 8 0.98 4 1.29 10 1.40 8 1.49 13 1.37 12 - - 0.38 3 1.75 3 - - 2.31 14 1.26 3[A48] 0.98 1 - - 0.37 1 - - - - - - - - 0.98 1 1.84 15 0.84 2 - - 0.29 2 0.30 2[A48] 1.08 1 1.05 1 1.53 4 1.66 2 - - 1.07 2 1.34 3 1.08 1 0.66 5 - - 1.62 2 1.92 11 0.51 3[A48] 0.95 1 1.94 2 1.10 3 1.42 2 2.98 3 1.91 4 1.70 4 0.95 1 0.49 4 2.09 5 1.45 2 0.94 6 2.17 14[A49] 0.98 1 - - 0.75 3 0.44 2 - - 0.37 2 0.36 2 0.98 1 1.72 14 0.42 1 - - 0.35 2 0.36 2[A49] 1.08 1 1.58 4 0.77 3 1.02 4 2.02 4 0.80 4 0.78 4 1.08 1 0.66 5 0.45 1 1.62 2 0.83 4 0.60 3[A49] 0.95 1 1.46 4 1.47 6 1.52 7 0.99 2 1.79 10 1.86 10 0.95 1 0.61 5 2.09 5 1.45 2 1.85 10 2.02 11[A50] 0.43 3 - - 0.75 3 0.35 3 - - 0.24 2 0.45 4 1.47 1 1.84 15 - - - - 0.69 2 1.44 2[A50] 1.03 7 1.49 9 1.02 4 1.33 10 1.71 9 1.41 11 1.33 11 1.63 1 0.66 5 3.15 2 3.24 2 0.41 1 - -[A50] 1.53 11 1.53 10 1.23 5 1.36 12 1.30 7 1.37 12 1.26 11 - - 0.49 4 - - - - 1.85 5 1.47 2[A51] 0.67 4 0.98 4 0.85 8 1.03 5 1.00 4 0.99 6 1.03 6 0.84 2 - - 0.37 2 0.24 1 0.59 3 0.45 3[A51] 1.03 6 1.05 4 0.88 8 0.95 4 1.01 4 1.07 6 1.11 6 0.93 2 1.05 1 0.79 4 0.81 3 0.71 3 1.35 8[A51] 1.30 8 0.97 4 1.26 12 1.01 5 0.99 4 0.95 6 0.87 5 1.22 3 1.94 2 1.83 10 1.94 8 1.69 8 1.24 8[A52] 1.17 2 - - 0.60 2 - - - - - - 0.32 1 1.17 2 1.72 14 0.24 1 0.48 1 0.44 3 0.30 2[A52] - - 1.58 3 1.23 4 1.66 4 1.52 3 1.42 4 1.04 3 - - 0.79 6 0.79 3 0.54 1 1.74 10 0.67 4[A52] 1.71 3 1.46 3 1.18 4 1.42 4 1.49 3 1.59 5 1.65 5 1.71 3 0.49 4 1.95 8 1.94 4 0.94 6 2.01 13[A53] 0.50 2 0.29 1 0.66 2 0.41 2 0.30 1 0.39 2 0.34 2 1.47 1 1.84 15 0.98 2 1.44 1 0.29 2 0.52 2[A53] 1.54 6 1.26 4 1.36 4 1.19 5 1.21 4 1.07 5 1.29 7 1.63 1 0.66 5 - - 1.62 1 0.52 3 0.58 2[A53] 0.97 4 1.46 5 0.98 3 1.42 7 1.49 5 1.52 8 1.40 8 - - 0.49 4 1.95 4 - - 2.18 14 1.87 7[A54] 0.29 2 - - 0.37 1 - - - - - - - - 0.29 2 1.88 14 0.73 6 0.39 3 1.96 17 0.99 9[A54] 1.14 7 2.10 2 1.53 4 1.66 2 1.01 1 1.92 3 1.88 3 1.14 7 0.57 4 1.71 13 1.62 11 0.55 4 1.60 13[A54] 1.56 11 0.97 1 1.10 3 1.42 2 1.99 2 1.14 2 1.19 2 1.56 11 0.53 4 0.61 5 1.06 8 0.37 3 0.45 4[A55] 0.46 2 - - 0.75 3 0.24 1 - - - - 0.42 2 1.17 2 1.92 13 0.42 2 0.72 2 0.69 6 0.34 3[A55] 1.19 5 1.58 4 0.77 3 1.39 5 1.52 4 1.60 7 1.12 5 0.65 1 0.79 5 1.13 5 0.81 2 1.93 14 1.15 9[A55] 1.35 6 1.46 4 1.47 6 1.42 6 1.49 4 1.43 7 1.48 7 1.14 2 0.29 2 1.46 7 1.45 4 0.49 4 1.53 13[A56] 1.80 12 1.72 7 0.75 4 1.78 8 1.49 6 1.56 10 1.55 8 1.76 12 0.45 4 2.00 17 1.70 13 0.69 4 1.95 17[A56] 0.46 3 0.53 2 1.15 6 0.51 2 0.76 3 0.51 3 0.84 4 0.98 6 1.69 14 0.38 3 0.88 6 2.07 10 0.64 5[A56] 0.73 5 0.73 3 1.10 6 0.65 3 0.74 3 0.90 6 0.59 3 0.28 2 0.90 8 0.58 5 0.40 3 0.37 2 0.35 3
SM-48
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A57] 1.28 6 1.07 4 0.69 6 1.20 5 1.09 4 1.38 7 1.25 6 0.52 3 0.30 1 0.88 6 0.76 5 0.52 3 0.96 7[A57] 1.10 5 1.15 4 0.83 7 0.83 3 1.10 4 1.07 5 1.12 5 1.72 9 - - 1.58 10 1.71 10 1.45 7 1.53 10[A57] 0.63 3 0.79 3 1.47 13 0.94 4 0.81 3 0.57 3 0.64 3 0.84 5 2.62 9 0.58 4 0.61 4 1.11 6 0.56 4[A58] 0.30 2 0.52 3 0.66 4 0.50 4 0.53 3 0.47 4 0.45 4 1.47 1 0.31 2 - - - - 0.69 1 0.57 1[A58] 1.54 10 1.11 6 1.19 7 1.30 9 0.89 5 1.41 11 1.33 11 - - 1.99 12 1.58 1 - - 0.83 1 0.64 1[A58] 1.17 8 1.37 8 1.15 7 1.23 10 1.58 9 1.14 10 1.26 11 1.42 1 0.77 5 1.46 1 2.91 2 1.48 2 1.77 3[A59] 0.20 1 0.59 2 0.92 4 0.39 2 0.33 1 0.37 2 0.51 3 1.17 2 0.89 6 0.84 2 0.48 1 0.52 3 0.34 2[A59] 0.82 4 0.63 2 0.94 4 0.89 4 1.01 3 0.80 4 0.92 5 - - 1.26 8 0.45 1 0.54 1 0.83 4 0.75 4[A59] 1.95 10 1.75 6 1.13 5 1.70 9 1.65 5 1.79 10 1.57 9 1.71 3 0.87 6 1.67 4 1.94 4 1.67 9 1.90 11[A60] 0.15 1 0.52 3 0.60 4 0.48 4 0.53 3 0.34 3 0.45 4 1.47 1 0.33 2 - - - - 0.92 1 0.72 1[A60] 1.54 10 1.11 6 1.07 7 1.25 9 0.89 5 1.35 11 1.45 12 - - 2.10 12 1.58 1 - - - - 0.80 1[A60] 1.32 9 1.37 8 1.32 9 1.30 11 1.58 9 1.32 12 1.14 10 1.42 1 0.65 4 1.46 1 2.91 2 1.98 2 1.47 2[A61] 0.18 1 0.37 2 0.69 3 0.38 3 0.20 1 0.24 2 0.34 3 1.47 1 1.61 12 - - - - 0.69 1 0.72 1[A61] 1.09 6 0.79 4 1.18 5 1.16 8 1.01 5 1.28 10 1.45 12 - - 0.72 5 - - - - 0.83 1 0.80 1[A61] 1.72 10 1.82 10 1.13 5 1.48 12 1.79 9 1.49 13 1.26 11 1.42 1 0.66 5 2.92 2 2.91 2 1.48 2 1.47 2[A62] 0.50 3 - - 0.75 3 0.18 1 - - 0.16 1 0.31 2 1.47 2 1.84 15 0.84 2 0.48 1 0.48 4 0.27 2[A62] 1.03 6 1.31 5 0.77 3 1.25 6 1.38 5 1.07 6 1.32 8 - - 0.66 5 - - 0.54 1 1.87 13 0.46 3[A62] 1.46 9 1.70 7 1.47 6 1.59 9 1.62 6 1.75 11 1.41 9 1.42 2 0.49 4 2.09 5 1.94 4 0.77 6 2.24 16[A63] 0.29 2 0.37 2 0.75 4 0.43 3 0.37 2 0.37 3 0.47 4 1.47 1 1.03 7 - - - - 0.40 2 0.82 2[A63] 1.61 11 0.99 5 0.77 4 1.16 7 0.76 4 1.33 10 1.25 10 1.63 1 1.26 8 2.10 2 3.24 2 0.24 1 - -[A63] 1.11 8 1.64 9 1.47 8 1.42 10 1.86 10 1.31 11 1.31 11 - - 0.73 5 0.97 1 - - 2.33 11 2.10 5[A64] 0.56 3 0.74 2 0.85 4 0.48 2 0.37 1 0.59 3 0.58 3 0.45 2 0.59 4 0.29 2 0.30 2 0.96 8 0.48 4[A64] 0.96 5 0.79 2 0.88 4 1.11 4 1.14 3 1.07 5 0.84 4 0.75 3 1.57 10 1.10 7 0.85 5 1.58 11 1.87 14[A64] 1.46 8 1.46 4 1.26 6 1.42 6 1.49 4 1.33 7 1.58 8 1.75 8 0.87 6 1.61 11 1.84 12 0.52 4 0.74 6[A65] 0.30 2 0.21 1 0.92 4 0.29 2 - - 0.26 2 0.23 2 2.93 2 1.88 14 1.17 2 - - 0.29 2 0.36 2[A65] 1.23 8 1.13 5 0.94 4 1.33 8 1.30 6 1.25 9 1.25 10 - - 0.43 3 - - 2.16 2 0.87 5 0.40 2[A65] 1.46 10 1.66 8 1.13 5 1.42 10 1.70 8 1.49 12 1.54 13 - - 0.66 5 1.75 3 0.97 1 1.87 12 2.21 12[A66] 0.46 2 0.49 1 0.69 3 0.72 2 - - 0.54 2 0.58 2 0.31 2 1.33 9 0.40 3 0.29 2 1.73 15 0.69 6[A66] 0.47 2 1.58 3 1.18 5 0.83 2 1.52 3 1.16 4 1.25 4 0.86 5 0.94 6 1.72 12 1.78 11 0.83 6 1.79 14[A66] 2.02 9 0.97 2 1.13 5 1.42 4 1.49 3 1.30 5 1.19 4 1.80 12 0.73 5 0.93 7 1.02 7 0.37 3 0.59 5[A67] 0.27 1 - - 0.75 3 0.36 1 - - 0.54 2 0.53 2 0.33 2 1.92 13 0.53 4 0.29 2 1.85 16 0.80 7[A67] 1.40 5 1.89 3 1.28 5 1.25 3 2.28 3 0.58 2 0.57 2 0.54 3 0.31 2 1.43 10 1.46 9 0.69 5 1.67 13[A67] 1.33 5 1.16 2 0.98 4 1.42 4 0.74 1 1.82 7 1.89 7 2.05 13 0.73 5 1.06 8 1.31 9 0.37 3 0.59 5[A68] 0.69 6 0.84 6 0.75 8 0.67 6 0.66 4 0.85 8 0.83 8 1.47 1 - - - - - - 0.92 1 0.41 1[A68] 1.42 12 1.05 7 1.44 15 1.15 9 1.18 7 1.26 11 1.12 10 - - 0.79 1 - - - - - - 0.46 1[A68] 0.90 8 1.11 8 0.83 9 1.20 11 1.16 7 0.92 9 1.06 10 1.42 1 2.18 3 2.92 4 2.91 2 1.98 2 2.10 5[A69] 1.50 7 1.07 4 0.72 6 1.44 6 1.19 4 1.58 8 1.34 6 0.77 5 0.74 1 1.74 13 1.01 7 0.87 5 1.75 14[A69] 1.10 5 1.15 4 0.86 7 0.55 2 1.21 4 0.85 4 1.20 5 1.71 10 - - 0.86 6 1.62 10 1.86 9 0.70 5[A69] 0.42 2 0.79 3 1.41 12 0.94 4 0.60 2 0.57 3 0.46 2 0.60 4 2.18 3 0.40 3 0.44 3 0.37 2 0.51 4[A70] 1.00 7 1.05 5 0.83 8 1.08 6 0.92 4 1.08 8 1.02 7 0.84 2 - - 0.18 1 0.21 1 0.20 1 0.45 3[A70] 0.88 6 1.13 5 1.06 10 1.04 5 0.93 4 0.87 6 0.78 5 0.46 1 3.15 1 1.18 6 0.69 3 0.71 3 1.69 10[A70] 1.11 8 0.83 4 1.12 11 0.88 5 1.15 5 1.04 8 1.19 8 1.63 4 - - 1.64 9 2.08 10 2.12 10 0.93 6
SM-49
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A71] 1.39 13 0.91 8 1.18 13 1.13 11 0.92 8 1.18 12 1.20 12 1.47 1 - - - - - - 2.77 1 0.41 1[A71] 1.32 12 0.85 7 1.58 17 0.95 8 0.82 7 1.49 14 1.40 13 - - - - 0.79 1 - - - - 0.46 1[A71] 0.31 3 1.23 11 0.27 3 0.91 9 1.26 11 0.38 4 0.41 4 1.42 1 2.91 1 2.19 3 2.91 2 - - 2.10 5[A72] 1.36 5 1.10 3 0.69 3 1.44 4 1.28 3 1.23 5 1.29 4 2.04 16 0.20 1 2.15 19 2.16 18 2.11 16 2.10 19[A72] 0.84 3 1.18 3 1.18 5 0.83 2 0.87 2 0.80 3 1.04 3 0.57 4 0.21 1 0.48 4 0.54 4 0.16 1 0.62 5[A72] 0.80 3 0.73 2 1.13 5 0.71 2 0.85 2 0.95 4 0.66 2 0.37 3 2.52 13 0.34 3 0.24 2 0.56 4 0.23 2[A73] 0.55 2 - - 0.66 2 - - - - - - - - 1.47 1 1.89 16 0.73 1 - - 0.31 2 0.72 2[A73] 0.84 3 1.58 5 1.36 4 1.66 7 1.35 4 1.49 7 1.57 8 1.63 1 0.63 5 0.79 1 3.24 2 0.37 2 0.80 2[A73] 1.59 6 1.46 5 0.98 3 1.42 7 1.65 5 1.52 8 1.48 8 - - 0.47 4 1.46 2 - - 2.31 14 1.47 4[A74] 0.17 1 0.37 2 0.75 4 0.41 3 0.40 2 0.37 3 0.45 4 1.47 1 0.74 5 - - - - 0.40 1 0.96 2[A74] 1.71 10 0.79 4 0.96 5 1.27 8 0.81 4 1.33 10 1.33 11 1.63 1 1.57 10 2.10 2 3.24 2 0.47 1 - -[A74] 1.14 7 1.82 10 1.29 7 1.35 10 1.79 9 1.31 11 1.26 11 - - 0.73 5 0.97 1 - - 2.12 5 1.96 4[A75] 0.23 1 0.49 1 0.92 4 0.72 2 - - 0.46 2 0.53 2 0.37 2 0.89 6 0.44 3 0.30 2 1.57 13 0.72 6[A75] 0.71 3 1.58 3 0.94 4 0.83 2 1.52 3 0.98 4 1.14 4 0.81 4 1.26 8 1.73 11 0.85 5 0.86 6 1.74 13[A75] 2.02 9 0.97 2 1.13 5 1.42 4 1.49 3 1.54 7 1.35 5 1.78 10 0.87 6 0.88 6 1.84 12 0.52 4 0.61 5[A76] 0.12 1 0.37 2 0.85 4 0.35 3 0.37 2 0.34 3 0.43 4 1.47 1 1.92 13 0.98 1 - - 0.79 2 0.96 2[A76] 1.23 10 1.77 9 0.88 4 1.33 10 1.33 7 1.23 10 1.28 11 1.63 1 0.63 4 1.05 1 3.24 2 0.47 1 - -[A76] 1.64 14 0.91 5 1.26 6 1.36 12 1.30 7 1.43 13 1.32 12 - - 0.44 3 0.97 1 - - 1.69 4 1.96 4[A77] 0.64 3 0.74 2 0.69 3 0.96 3 0.75 2 0.68 3 0.79 3 0.46 3 0.44 3 0.53 4 0.43 3 1.62 14 1.03 9[A77] 1.10 5 0.79 2 1.18 5 1.11 3 0.76 2 1.23 5 0.85 3 0.86 5 1.73 11 1.86 13 1.78 11 0.83 6 1.54 12[A77] 1.25 6 1.46 4 1.13 5 0.94 3 1.49 4 1.10 5 1.35 5 1.65 11 0.87 6 0.66 5 0.87 6 0.49 4 0.47 4[A78] 0.80 4 0.80 3 0.94 6 0.96 4 1.12 3 0.79 4 0.83 4 0.42 2 0.21 1 0.46 3 0.34 2 0.92 6 0.82 6[A78] 1.03 5 0.86 3 0.81 5 1.11 4 1.14 3 0.85 4 0.90 4 0.93 4 1.35 6 1.33 8 0.95 5 1.47 8 1.68 11[A78] 1.17 6 1.32 5 1.24 8 0.94 4 0.74 2 1.33 7 1.27 6 1.63 8 1.46 7 1.23 8 1.71 10 0.66 4 0.56 4[A79] 1.61 7 1.31 4 0.70 4 1.44 5 1.49 4 1.59 7 1.45 6 1.73 13 0.16 1 2.00 17 1.92 16 2.28 14 2.15 18[A79] 0.95 4 1.05 3 0.90 5 1.00 3 1.14 3 1.23 5 0.52 2 0.89 6 0.33 2 0.50 4 0.54 4 0.39 2 0.53 4[A79] 0.45 2 0.65 2 1.39 8 0.57 2 0.37 1 0.22 1 0.99 4 0.39 3 2.45 16 0.47 4 0.48 4 0.17 1 0.25 2[A80] 0.23 1 - - 0.75 3 0.41 2 - - 0.39 2 0.39 2 1.17 2 1.88 14 0.53 2 0.96 2 0.58 4 0.30 2[A80] 0.71 3 1.58 4 1.02 4 0.48 2 2.02 4 0.85 4 0.84 4 - - 0.43 3 0.29 1 - - 1.57 9 0.67 4[A80] 2.02 9 1.46 4 1.23 5 2.02 10 0.99 2 1.71 9 1.78 9 1.71 3 0.66 5 2.13 8 1.94 4 0.94 6 2.01 13[A81] - - 2.76 30 2.90 32 2.71 30 2.80 30 2.78 30 2.82 31 - - - - - - - - 1.39 1 1.44 1[A81] - - 0.20 2 - - 0.21 2 0.19 2 0.20 2 0.10 1 - - - - - - - - - - - -[A81] 2.84 1 - - 0.09 1 - - - - - - - - 2.84 1 - - 2.92 1 - - 1.48 1 1.47 1[A82] 1.17 2 - - - - - - - - - - - - 1.17 2 1.84 15 0.39 2 0.82 2 0.58 5 0.34 3[A82] - - 1.05 1 1.53 4 1.33 2 - - 1.28 2 0.90 2 - - 0.66 5 0.84 4 0.46 1 1.93 14 1.15 9[A82] 1.71 3 1.94 2 1.47 4 1.70 3 2.98 3 1.71 3 2.12 5 1.71 3 0.49 4 1.75 9 1.66 4 0.62 5 1.53 13[A83] 1.56 12 1.59 7 0.69 6 1.78 8 1.38 6 1.55 12 1.45 8 0.77 5 0.31 2 1.66 13 1.29 9 0.21 1 1.75 14[A83] 0.40 3 0.73 3 0.83 7 1.02 4 0.70 3 0.56 4 0.98 5 1.71 10 0.33 2 0.82 6 1.30 8 0.76 3 0.70 5[A83] 1.02 8 0.67 3 1.47 13 0.22 1 0.92 4 0.87 7 0.56 3 0.60 4 2.30 15 0.51 4 0.44 3 2.05 9 0.51 4[A84] 1.56 12 1.59 7 0.69 6 1.54 8 1.61 7 1.42 12 1.54 9 0.77 5 0.31 2 1.66 13 0.86 6 0.28 1 1.62 13[A84] 0.54 4 1.21 5 0.83 7 0.89 4 0.70 3 0.64 5 0.74 4 1.54 9 0.33 2 0.82 6 1.62 10 0.66 2 0.84 6[A84] 0.89 7 0.22 1 1.47 13 0.57 3 0.69 3 0.91 8 0.70 4 0.75 5 2.30 15 0.51 4 0.58 4 2.07 7 0.51 4
SM-50
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A85] 1.56 12 1.59 7 0.69 6 1.54 8 1.61 7 1.48 12 1.54 9 0.77 5 0.31 2 1.60 12 1.01 7 0.25 1 1.50 12[A85] 0.54 4 1.21 5 0.83 7 0.89 4 0.70 3 0.67 5 0.74 4 1.54 9 0.33 2 1.00 7 1.46 9 0.60 2 0.98 7[A85] 0.89 7 0.22 1 1.47 13 0.57 3 0.69 3 0.83 7 0.70 4 0.75 5 2.30 15 0.40 3 0.58 4 2.16 8 0.51 4[A86] 1.71 8 1.07 4 0.82 6 1.44 6 1.38 6 1.48 7 1.45 6 1.03 7 0.37 1 1.66 13 - - 1.85 14 1.95 17[A86] 0.88 4 1.15 4 0.84 6 0.55 2 0.93 4 0.91 4 0.78 3 1.46 9 - - 0.82 6 - - 0.47 3 0.64 5[A86] 0.42 2 0.79 3 1.34 10 0.94 4 0.69 3 0.61 3 0.74 3 0.57 4 2.55 7 0.51 4 2.91 2 0.56 4 0.35 3[A87] 1.20 10 1.26 6 0.83 8 1.36 8 1.19 4 1.14 10 1.11 8 0.42 2 - - 0.31 2 2.19 19 0.21 1 0.57 4[A87] 0.86 7 1.35 6 0.95 9 0.78 4 1.21 4 0.74 6 0.90 6 0.70 3 3.15 1 1.82 11 0.52 4 0.51 2 1.60 10[A87] 0.94 8 0.42 2 1.22 12 0.83 5 0.60 2 1.10 10 0.99 7 1.83 9 - - 0.92 6 0.23 2 2.28 10 0.88 6[A88] 0.86 2 - - 0.75 3 0.96 2 1.28 6 0.74 2 0.73 2 0.59 4 0.82 5 0.98 8 - - 1.96 17 1.61 14[A88] 0.88 2 1.58 3 1.28 5 1.11 2 1.08 5 1.20 3 0.78 2 1.63 10 1.40 8 1.44 11 - - 0.55 4 1.03 8[A88] 1.25 3 1.46 3 0.98 4 0.94 2 0.64 3 1.07 3 1.48 4 0.85 6 0.81 5 0.61 5 - - 0.37 3 0.35 3[A89] 0.21 1 0.65 2 0.92 4 0.39 2 - - 0.35 2 0.51 3 0.73 1 1.62 11 0.42 1 2.32 21 0.37 2 0.41 2[A89] 0.66 3 0.70 2 0.94 4 0.89 4 2.28 3 0.75 4 0.92 5 0.81 1 0.79 5 0.45 1 0.37 3 0.88 4 0.69 3[A89] 2.09 10 1.62 5 1.13 5 1.70 9 0.74 1 1.85 11 1.57 9 1.42 2 0.58 4 2.09 5 0.22 2 1.78 9 1.89 9[A90] 0.53 3 0.54 2 0.75 4 0.58 3 0.33 1 0.52 3 0.68 4 0.98 2 0.44 3 0.35 2 0.64 2 0.66 5 0.39 3[A90] 1.45 8 1.15 4 0.96 5 1.11 5 1.01 3 1.13 6 0.92 5 1.90 4 1.73 11 0.56 3 0.36 1 1.73 11 1.60 11[A90] 1.03 6 1.32 5 1.29 7 1.32 7 1.65 5 1.34 8 1.40 8 - - 0.87 6 2.06 12 1.94 6 0.71 5 1.07 8[A91] 1.09 4 1.10 3 0.93 5 1.44 4 0.60 2 0.99 4 1.06 4 0.88 6 0.42 1 1.66 13 - - 1.85 14 1.84 16[A91] 1.12 4 1.18 3 0.96 5 0.83 2 1.21 4 1.07 4 1.14 4 1.63 10 - - 0.82 6 - - 0.63 4 0.77 6[A91] 0.80 3 0.73 2 1.10 6 0.71 2 1.19 4 0.95 4 0.81 3 0.57 4 2.50 6 0.51 4 - - 0.42 3 0.35 3[A92] 0.55 2 0.74 2 0.88 5 0.96 3 1.12 3 0.74 3 1.06 4 0.55 3 0.23 1 0.73 5 2.16 15 1.02 7 0.91 7[A92] 1.12 4 1.18 3 0.90 5 1.11 3 1.14 3 1.07 4 0.85 3 1.02 5 1.45 6 1.89 12 0.32 2 1.57 9 1.60 11[A92] 1.33 5 1.09 3 1.21 7 0.94 3 0.74 2 1.19 5 1.08 4 1.42 8 1.34 6 0.44 3 0.44 3 0.47 3 0.54 4[A93] 0.82 3 1.10 3 0.88 5 1.08 3 0.75 2 0.99 4 1.06 4 0.77 5 0.23 1 1.07 8 0.30 2 1.85 14 1.56 13[A93] 1.40 5 1.18 3 0.90 5 1.25 3 0.76 2 1.07 4 1.14 4 1.54 9 0.24 1 1.43 10 1.02 6 0.32 2 0.80 6[A93] 0.80 3 0.73 2 1.21 7 0.71 2 1.49 4 0.95 4 0.81 3 0.75 5 2.46 11 0.53 4 1.68 11 0.71 5 0.61 5[A94] 1.25 5 1.10 3 0.70 4 1.44 4 0.75 2 1.48 6 1.06 4 1.60 12 0.37 1 2.08 17 0.36 2 1.94 14 2.07 18[A94] 0.77 3 1.18 3 1.08 6 0.83 2 1.14 3 0.53 2 1.14 4 1.03 7 - - 0.53 4 0.41 2 0.33 2 0.51 4[A94] 0.97 4 0.73 2 1.21 7 0.71 2 1.12 3 0.95 4 0.81 3 0.39 3 2.55 7 0.37 3 2.18 12 0.59 4 0.35 3[A95] 2.73 30 2.59 29 2.63 29 2.54 29 1.12 3 2.96 33 2.64 30 - - - - - - 2.53 29 - - 1.44 1[A95] 0.28 3 0.29 3 0.37 4 0.30 3 1.14 3 - - 0.28 3 3.25 1 - - - - - 0.20 2 3.31 1 - -[A95] - - 0.09 1 - - 0.09 1 0.74 2 - - - - - - - - 2.92 1 0.18 2 - - 1.47 1[A96] 3.00 33 2.68 30 2.90 32 2.71 31 2.62 29 2.96 33 2.82 32 - - - - - - - - - - - -[A96] - - 0.29 3 0.09 1 0.20 2 0.28 3 - - 0.09 1 - - - - - - - - - - 3.20 1[A96] - - - - - - - - 0.09 1 - - - - 2.84 1 - - - - 2.91 1 2.96 1 - -[A97] 2.73 30 1.84 20 1.99 22 1.99 22 2.71 30 2.69 30 2.38 27 1.47 1 - - - - - - 2.77 1 0.57 1[A97] 0.28 3 0.89 9 0.93 10 0.83 8 0.28 3 0.29 3 0.47 5 - - 1.05 1 1.05 1 - - - - 0.64 1[A97] - - 0.27 3 0.09 1 0.18 2 - - - - 0.09 1 1.42 1 1.94 2 1.95 2 - - - - 1.77 3[A98] 1.76 17 1.25 11 1.22 13 1.28 12 1.93 20 1.39 15 1.30 13 0.59 1 - - 0.18 1 - - 2.77 1 0.34 2[A98] 0.96 9 0.49 4 1.44 15 0.74 6 0.88 9 1.20 12 1.08 10 1.30 2 3.15 1 0.79 4 - - - - 0.94 5[A98] 0.30 3 1.23 11 0.37 4 0.94 9 0.19 2 0.45 5 0.61 6 1.14 2 - - 2.01 11 - - - - 1.73 10
SM-51
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[A99] 0.17 1 0.55 3 0.75 4 0.43 3 1.17 9 0.37 3 0.47 4 1.47 1 0.74 5 - - - - 0.46 1 0.96 2[A99] 1.37 8 0.99 5 0.96 5 1.16 7 0.79 6 1.20 9 1.25 10 1.63 1 1.57 10 0.79 1 - - 0.55 1 - -[A99] 1.46 9 1.46 8 1.29 7 1.42 10 1.04 8 1.43 12 1.31 11 - - 0.73 5 2.19 3 - - 1.98 4 1.96 4[C1] 1.50 13 1.21 7 0.60 3 1.24 9 1.31 7 1.14 10 1.16 10 1.37 27 1.97 50 1.49 35 1.39 27 1.57 48 1.50 45[C1] 0.47 4 1.11 6 1.02 5 0.79 5 1.14 6 0.49 4 0.50 4 0.95 17 0.42 10 0.87 19 1.16 20 0.78 20 0.78 21[C1] 1.01 9 0.69 4 1.37 7 0.94 7 0.56 3 1.32 12 1.31 11 0.69 14 0.58 15 0.64 15 0.47 9 0.59 17 0.68 20[C2] 0.89 8 1.10 6 0.57 4 0.84 7 1.28 6 0.79 8 0.64 7 1.22 20 1.56 39 1.25 26 1.26 21 1.23 35 1.29 36[C2] 0.69 6 0.59 3 1.02 7 0.55 4 0.65 3 0.64 6 0.69 7 1.15 17 0.89 21 0.98 19 1.15 17 1.01 24 0.92 23[C2] 1.41 13 1.27 7 1.40 10 1.53 13 1.06 5 1.52 16 1.67 18 0.65 11 0.55 14 0.77 16 0.61 10 0.75 20 0.77 21[C3] 0.81 17 0.70 9 0.46 4 0.69 11 0.84 9 0.62 12 0.66 12 0.89 13 1.66 46 1.19 21 1.25 20 1.20 33 1.05 27[C3] 0.78 16 0.83 10 1.06 9 0.87 12 0.95 10 0.95 17 1.00 17 1.06 14 0.65 17 1.09 18 0.63 9 1.05 24 1.00 23[C3] 1.39 30 1.46 19 1.47 13 1.42 23 1.21 13 1.40 28 1.34 24 1.06 16 0.67 19 0.73 13 1.07 17 0.74 19 0.95 24[C4] 0.78 6 0.87 5 0.43 4 0.79 6 1.00 5 0.58 7 0.60 7 0.84 12 1.08 26 1.03 19 1.02 16 0.92 23 1.04 26[C4] 0.94 7 0.37 2 0.99 9 0.60 4 0.40 2 0.62 7 0.46 5 1.24 16 1.29 29 1.23 21 1.01 14 1.20 25 1.02 23[C4] 1.27 10 1.71 10 1.58 15 1.54 12 1.59 8 1.75 22 1.92 22 0.95 14 0.66 16 0.76 14 0.97 15 0.90 21 0.94 23[C5] 0.54 12 0.60 8 0.54 6 0.55 9 0.66 8 0.48 10 0.48 10 0.24 3 1.10 29 0.73 12 0.77 11 0.74 19 0.72 17[C5] 1.24 27 0.65 8 0.74 8 1.13 16 0.67 8 1.24 24 1.31 25 1.49 17 1.29 32 1.18 18 1.03 13 1.12 24 1.27 27[C5] 1.22 28 1.72 23 1.70 19 1.33 22 1.65 20 1.29 28 1.24 25 1.31 17 0.63 17 1.10 18 1.21 17 1.17 28 1.04 24[C6] 0.53 6 1.18 6 0.40 7 0.40 8 0.52 7 0.42 6 0.43 6 0.26 3 0.22 4 - - 0.96 1 0.42 9 0.69 16[C6] 0.54 6 0.84 4 0.88 15 1.26 22 0.84 11 0.69 9 0.61 8 1.43 15 1.28 22 - - 1.08 1 1.38 25 1.24 26[C6] 1.89 22 0.97 5 1.70 30 1.37 28 1.64 22 1.84 27 1.96 27 1.34 16 1.51 28 2.92 6 0.97 1 1.28 26 1.10 25[C7] 0.52 13 0.46 7 0.46 6 0.60 6 1.28 6 0.44 11 0.44 10 - - 1.03 28 1.76 55 1.65 50 0.31 7 0.51 11[C7] 1.48 36 0.98 14 1.10 14 0.57 5 0.65 3 1.34 31 1.33 28 1.51 13 1.46 37 0.89 26 1.01 27 1.44 27 1.40 27[C7] 1.01 26 1.55 24 1.43 19 1.76 18 1.06 5 1.24 32 1.26 28 1.52 15 0.55 15 0.35 11 0.33 10 1.34 28 1.14 24[C8] 0.54 7 1.10 6 0.43 8 0.48 6 1.12 6 0.48 8 0.38 6 - - 0.09 2 0.33 5 0.41 5 0.17 3 0.43 9[C8] 1.03 13 1.18 6 0.77 14 0.65 7 0.95 5 0.85 13 0.68 10 1.28 11 1.20 24 1.26 18 1.02 11 1.24 18 1.39 26[C8] 1.42 19 0.73 4 1.79 34 1.81 23 0.93 5 1.63 28 1.94 30 1.73 17 1.71 37 1.43 22 1.58 19 1.67 27 1.23 25[C9] 0.53 9 0.59 6 0.43 11 0.40 6 0.66 6 0.50 10 0.47 9 - - - - - - 0.21 2 - - 0.06 1[C9] 0.85 14 0.74 7 0.68 17 0.70 9 0.67 6 0.81 15 0.67 12 0.96 5 0.94 15 1.11 13 1.04 9 1.03 10 1.44 22[C9] 1.60 28 1.65 17 1.87 49 1.84 28 1.65 15 1.65 34 1.86 35 2.01 12 2.04 35 1.90 24 1.77 17 2.04 22 1.56 26[C10] 0.61 18 0.44 9 0.40 12 0.47 12 0.45 8 0.57 17 0.47 14 - - - - - - 0.17 1 - - - -[C10] 1.47 42 1.10 21 0.72 21 1.26 28 0.69 12 1.44 40 1.40 39 - - 0.96 18 0.95 9 1.33 7 0.83 8 1.28 18[C10] 0.93 28 1.46 30 1.86 57 1.30 34 1.85 33 1.03 32 1.16 34 2.84 9 2.02 41 2.05 21 1.54 9 2.22 24 1.77 27[C11] 0.76 15 0.46 6 0.40 12 0.48 9 0.53 6 0.59 14 0.50 11 - - - - - - 0.34 2 - - - -[C11] 0.78 15 1.00 12 0.85 25 0.74 12 0.71 8 0.87 19 0.98 20 - - 0.13 1 0.79 7 1.14 6 0.17 1 1.07 14[C11] 1.44 29 1.53 20 1.73 53 1.73 33 1.75 20 1.51 37 1.53 33 2.84 9 2.80 24 2.19 21 1.54 9 2.82 19 1.96 28[C12] 0.75 17 0.56 10 0.41 13 0.51 11 0.56 8 0.64 18 0.55 15 - - - - - - 0.24 1 - - - -[C12] 0.77 17 0.83 14 1.27 39 1.02 19 1.13 16 0.93 24 1.10 28 - - - - 0.21 1 0.27 1 - - 0.52 5[C12] 1.46 34 1.59 29 1.32 42 1.46 32 1.32 19 1.41 41 1.37 37 2.84 3 - - 2.73 14 2.42 10 2.96 10 2.47 26[C13] 0.94 27 0.62 16 0.66 22 0.66 20 0.62 14 0.96 30 0.81 26 - - - - - - 1.44 1 - - - -[C13] 0.90 25 1.00 24 1.98 64 1.15 30 1.09 24 1.17 34 1.28 38 - - - - - - - - - - - -[C13] 1.16 34 1.38 36 0.39 13 1.20 37 1.29 29 0.89 29 0.93 29 - - - - 2.92 5 1.45 1 - - 2.94 7
SM-52
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[C14] 1.11 34 0.85 26 1.06 35 1.01 33 0.79 23 1.14 37 1.06 35 - - - - - - 2.88 1 - - - -[C14] 1.14 34 1.23 35 1.89 61 1.45 41 1.15 33 1.60 48 1.66 51 - - - - - - - - - - - -[C14] 0.76 24 0.94 29 0.09 3 0.60 20 1.06 31 0.33 11 0.31 10 - - - - - - - - - - - -[C15] 1.23 39 1.10 35 2.12 70 1.30 44 1.11 35 1.41 47 1.62 55 - - - - - - - - - - - -[C15] 1.46 45 1.61 48 0.90 29 1.56 46 1.42 44 1.42 44 1.23 39 - - - - - - 3.24 1 - - - -[C15] 0.34 11 0.34 11 - - 0.23 8 0.48 15 0.23 8 0.15 5 - - - - - - - - - - - -[C16] 1.61 52 1.44 48 2.72 90 1.78 61 1.35 44 2.03 68 2.70 92 - - - - - - - - - - - -[C16] 1.24 39 1.35 42 0.28 9 1.11 33 1.44 46 0.87 27 0.22 7 - - - - - - 3.24 1 - - - -[C16] 0.18 6 0.24 8 - - 0.14 5 0.21 7 0.12 4 - - - - - - - - - - - - - -[C17] 2.51 83 2.35 79 2.84 94 2.60 89 2.17 72 2.63 88 2.17 74 - - - - - - - - - - - -[C17] 0.44 14 0.57 18 0.15 5 0.30 9 0.71 23 0.35 11 0.70 22 - - - - - - - - - - - -[C17] 0.06 2 0.06 2 - - 0.03 1 0.12 4 - - 0.09 3 - - - - - - 2.91 1 - - 2.94 7[C18] 2.00 66 2.08 70 2.90 96 2.42 83 1.78 59 2.48 83 2.58 88 - - - - - - - - - - - -[C18] 0.87 28 0.80 25 0.09 3 0.50 15 1.07 35 0.48 15 0.35 11 - - - - - - - - - - - -[C18] 0.15 5 0.12 4 - - 0.03 1 0.15 5 0.03 1 - - - - - - - - 2.91 1 - - - -[C19] 0.53 6 0.98 6 0.43 4 0.67 7 0.88 5 0.51 7 0.55 7 0.88 12 1.11 27 1.09 19 0.96 15 0.92 24 0.96 23[C19] 0.82 9 0.53 3 0.99 9 0.55 5 0.71 4 0.62 8 0.76 9 1.06 13 1.22 28 1.05 17 0.86 12 1.10 24 1.11 24[C19] 1.63 19 1.46 9 1.58 15 1.70 18 1.40 8 1.81 26 1.69 21 1.07 15 0.69 17 0.86 15 1.16 18 0.99 24 0.94 22[C20] 0.63 15 0.62 9 0.50 6 0.51 10 0.69 9 0.52 12 0.57 13 0.30 4 1.25 34 0.72 12 0.82 12 0.81 22 0.79 19[C20] 1.48 34 0.95 13 0.68 8 1.46 25 0.93 12 1.27 27 1.23 26 1.33 16 1.10 28 1.16 18 0.85 11 1.24 28 1.25 27[C20] 0.91 22 1.42 21 1.80 22 1.09 22 1.37 18 1.22 29 1.21 27 1.39 19 0.66 18 1.13 19 1.32 19 0.99 25 0.98 23[C21] 0.67 16 0.50 9 0.39 12 0.47 11 0.43 7 0.59 16 0.43 12 - - - - - - 0.24 1 - - - -[C21] 0.86 20 0.71 12 1.10 33 0.94 19 0.87 14 0.95 24 1.16 30 - - - - 0.93 5 0.27 1 0.17 1 0.61 7[C21] 1.46 36 1.76 32 1.50 47 1.56 37 1.70 28 1.45 41 1.43 39 - - - - 2.06 12 2.42 10 2.82 19 2.39 30[C22] 0.79 23 0.43 11 0.66 22 0.62 19 0.48 11 0.83 26 0.71 23 - - - - - - 2.88 1 - - - -[C22] 1.03 29 1.16 28 1.86 60 1.25 33 1.12 25 1.17 34 1.37 41 - - - - - - - - - - - -[C22] 1.18 35 1.42 37 0.51 17 1.16 36 1.40 32 1.01 33 0.95 30 - - - - 2.92 6 - - - - 2.94 14[C23] 1.04 32 0.76 23 1.03 34 0.89 29 0.75 22 1.12 36 1.04 34 - - - - - - 2.88 1 - - - -[C23] 1.17 35 1.24 35 1.86 60 1.49 42 1.12 32 1.55 46 1.71 52 - - - - - - - - - - - -[C23] 0.79 25 1.01 31 0.15 5 0.69 23 1.13 33 0.39 13 0.28 9 - - - - - - - - - - - -[C24] 0.68 5 0.91 4 0.58 6 1.16 6 1.09 4 0.81 6 1.09 6 0.82 16 0.58 13 1.05 26 0.83 17 1.06 31 1.21 37[C24] 0.84 6 0.49 2 0.79 8 0.44 2 0.55 2 0.87 6 0.98 5 1.20 21 1.14 24 0.95 22 1.26 23 1.27 31 1.20 33[C24] 1.46 11 1.57 7 1.61 17 1.32 7 1.35 5 1.30 10 0.93 5 1.00 20 1.28 29 1.00 25 0.94 19 0.70 19 0.60 18[C25] 0.55 8 0.93 6 0.56 6 0.63 7 1.05 6 0.47 7 0.51 7 0.72 10 0.96 24 1.02 18 0.98 15 0.92 25 0.97 25[C25] 0.49 7 0.66 4 0.77 8 0.42 4 0.71 4 0.51 7 0.63 8 1.27 16 1.36 32 1.09 18 1.03 14 1.19 27 1.00 23[C25] 1.93 29 1.38 9 1.66 18 1.86 21 1.23 7 1.95 30 1.86 25 1.04 15 0.71 18 0.90 16 0.99 15 0.91 23 1.03 26[C26] 0.86 2 1.18 6 0.34 6 0.96 2 0.50 1 0.47 6 0.48 6 - - - - 0.96 23 0.94 19 - - - -[C26] 1.32 3 0.63 3 0.93 16 1.66 3 1.52 3 1.01 12 0.70 8 - - - - 0.95 21 1.01 18 - - - -[C26] 0.84 2 1.16 6 1.72 31 0.47 1 0.99 2 1.50 20 1.81 22 - - - - 1.09 26 1.05 21 - - - -[C27] 0.71 8 0.49 1 0.56 3 0.69 6 1.19 6 0.89 3 0.65 2 2.78 92 2.39 76 0.66 13 0.58 9 2.69 95 2.81 96[C27] 1.00 11 2.10 4 0.96 5 0.93 7 0.61 3 0.96 3 1.39 4 0.10 3 0.44 13 1.19 22 1.30 18 0.07 2 0.03 1[C27] 1.29 15 0.49 1 1.47 8 1.36 12 1.19 6 1.14 4 0.99 3 0.06 2 0.15 5 1.16 23 1.16 18 0.03 1 0.03 1
SM-53
Table SM 4.2. ContinuedSOLUBILITY SELECTIVITY 13BD OVER
13BD 1B B T2B C2B i-butane i-butene 1B B T2B C2B i-butane i-buteneLift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count Lift Count
[C28] 0.62 6 0.79 4 0.43 4 0.69 6 0.92 4 0.56 7 0.60 7 0.73 10 0.89 22 1.01 19 0.94 15 0.75 20 0.85 22[C28] 0.74 7 0.84 4 0.99 9 0.53 4 0.70 3 0.61 7 0.46 5 1.14 14 1.42 33 1.15 20 0.99 14 1.30 29 1.17 27[C28] 1.61 16 1.36 7 1.58 15 1.70 15 1.37 6 1.78 23 1.92 22 1.14 16 0.72 18 0.85 16 1.07 17 1.00 25 0.99 25[C29] 0.82 3 0.98 2 0.44 4 0.96 3 1.00 2 0.74 4 1.06 4 0.39 5 0.11 1 0.73 14 0.51 8 0.38 6 0.71 17[C29] 0.56 2 1.58 3 1.14 10 0.74 2 1.52 3 1.40 7 0.57 2 1.28 15 1.28 11 1.24 22 1.30 18 0.98 13 1.30 28[C29] 1.59 6 0.49 1 1.42 13 1.26 4 0.50 1 0.89 5 1.35 5 1.35 18 1.62 15 1.04 20 1.23 19 1.68 25 1.02 24[C30] 1.00 5 1.18 4 0.54 4 0.89 4 1.19 4 0.82 5 0.77 5 0.88 12 1.07 28 1.03 19 1.05 16 0.86 21 0.93 23[C30] 0.62 3 0.95 3 0.70 5 0.77 3 0.91 3 0.71 4 0.82 5 1.06 13 1.19 29 1.17 20 0.96 13 1.22 25 1.13 25[C30] 1.36 7 0.87 3 1.74 13 1.31 6 0.89 3 1.43 9 1.41 9 1.07 15 0.76 20 0.81 15 0.99 15 0.96 22 0.95 23[C31] 1.12 3 0.84 2 0.60 3 0.64 2 1.00 2 1.08 4 0.87 3 0.99 22 1.26 33 1.18 33 1.13 26 1.30 39 1.31 41[C31] 1.54 4 1.35 3 0.82 4 1.48 4 1.52 3 0.87 3 1.25 4 1.00 20 1.10 27 0.92 24 0.88 18 1.16 29 1.14 32[C31] 0.37 1 0.83 2 1.57 8 0.94 3 0.50 1 1.04 4 0.89 3 1.01 23 0.64 17 0.89 25 0.97 22 0.54 15 0.56 17[C32] 0.62 5 0.68 3 0.37 6 0.72 4 0.69 3 0.49 5 0.56 6 - - - - 0.13 2 0.23 3 0.06 1 0.23 5[C32] 0.77 6 0.97 4 0.75 12 1.04 5 0.70 3 0.75 7 0.71 7 0.93 8 - - 1.33 19 1.05 12 1.08 16 1.37 27[C32] 1.58 13 1.34 6 1.86 31 1.24 7 1.60 7 1.71 18 1.72 18 2.03 20 - - 1.56 24 1.73 22 1.94 32 1.45 31[C33] 1.28 3 1.18 2 0.60 2 1.16 2 1.19 2 1.97 4 0.97 2 1.89 58 1.60 32 2.32 72 1.87 56 2.24 68 2.51 82[C33] 0.88 2 0.63 1 0.92 3 0.67 1 0.61 1 1.07 2 1.04 2 0.87 24 0.80 15 0.55 16 0.83 22 0.47 12 0.31 9[C33] 0.84 2 1.16 2 1.47 5 1.13 2 1.19 2 - - 0.99 2 0.25 8 0.59 12 0.10 3 0.27 8 0.14 4 0.09 3
SM-54