Introduction
Materials and methods
Dataset
Molecular connectivity indices
Statistics
Results and discussion
Compound | logcmca
|
0
χ
|
1
χ
|
2
χ
|
3
χ
c
|
4
χ
pc
|
0
χ
ν
|
1
χ
ν
|
2
χ
ν
|
\( {}^3\chi_c^{\nu } \)
|
\( {}^4\chi_{pc}^{\nu } \)
|
---|---|---|---|---|---|---|---|---|---|---|---|
bis(EA-11-3)C5 | −4.31158 | 40.342595 | 25.83567 | 21.71634 | 3.77304 | 4.01125 | 37.06539 | 22.87411 | 17.76306 | 2.693502 | 2.6531996 |
bis(EA-11-3)C6 | −4.34969 | 41.049702 | 26.33567 | 22.069896 | 3.77304 | 4.01125 | 37.772499 | 23.37411 | 18.11661 | 2.693502 | 2.6531996 |
bis(EA-11-3)C8 | −4.39041 | 42.46392 | 27.33567 | 22.777 | 3.77304 | 4.01125 | 39.18671 | 24.37411 | 18.82372 | 2.693502 | 2.6531996 |
bis(EA-9-3iso)C6 | −4.07469 | 38.54755 | 24.17711 | 20.76965 | 3.86803 | 6.47149 | 35.270345 | 21.22925 | 16.85702 | 2.77846 | 4.74458 |
bis(EA-9-3iso)C8 | −4.10568 | 39.96176 | 25.17711 | 21.47676 | 3.86803 | 6.47149 | 36.68456 | 22.22925 | 17.56413 | 2.77846 | 4.74458 |
bis(EA-11-3iso)C5 | −4.20204 | 40.66887 | 25.67711 | 21.83031 | 3.86803 | 6.47149 | 37.39167 | 22.72925 | 17.91768 | 2.77846 | 4.74458 |
bis(EA-11-3iso)C6 | −4.22841 | 41.37598 | 26.17711 | 22.18386 | 3.86803 | 6.47149 | 38.09877 | 23.22925 | 18.27124 | 2.77846 | 4.74458 |
bis(EA-11-3iso)C8 | −4.266803 | 42.79019 | 27.17711 | 22.89097 | 3.86803 | 6.47149 | 39.51299 | 24.22925 | 18.97834 | 2.77846 | 4.74458 |
C12AC2AC12
| −3.02687 | 28.53948 | 18.16987 | 14.92768 | 2.509202 | 4.85064 | 26.68149 | 16.39809 | 12.64503 | 1.80341 | 2.18671 |
C12AC6AC12
| −3.07058 | 31.367904 | 20.16987 | 16.34189 | 2.509202 | 4.85064 | 29.50991 | 18.39809 | 14.05924 | 1.80341 | 2.18671 |
C12AC12AC12
| −3.65758 | 35.61054 | 23.16987 | 18.46321 | 2.509202 | 4.85064 | 33.75255 | 21.39809 | 16.18056 | 1.80341 | 2.18671 |
C12C6C12
b
| −2.88606 | 26.79899 | 17.32843 | 14.1066 | 2.41421 | 2.41421 | 26.69342 | 16.96798 | 13.544065 | 2.15934 | 2.15934 |
C12EC6EC12
| −3.11351 | 31.367904 | 20.16987 | 16.34189 | 2.509202 | 4.85064 | 29.32641 | 18.17658 | 13.82412 | 1.78666 | 2.03045 |
AC12C6C12A | −3.46852 | 32.78212 | 21.11612 | 17.50965 | 2.99156 | 2.88963 | 30.92413 | 19.29044 | 15.11298 | 2.30368 | 2.00972 |
AC12C12C12A | −3.79588 | 37.02476 | 24.11612 | 19.63097 | 2.99156 | 2.88963 | 35.16677 | 22.29044 | 17.23431 | 2.30368 | 2.00972 |
EC12C6C12E | −3.49485 | 32.78212 | 21.11612 | 17.50965 | 2.99156 | 2.88963 | 30.74062 | 19.06893 | 14.85402 | 2.27719 | 1.97915 |
AC12AC6AC12A | −3.60206 | 37.35103 | 23.95756 | 19.74494 | 3.08655 | 5.34987 | 33.74062 | 20.72055 | 15.62816 | 1.94775 | 2.09135 |
2a (R = C2H5) | −3.12843 | 30.82393 | 19.54797 | 16.55666 | 3.19569 | 3.25454 | 29.48265 | 18.27316 | 14.70763 | 2.57565 | 2.53284 |
2b (R = C3H7) | −3.204815 | 31.53104 | 20.04797 | 16.93708 | 3.19569 | 3.19475 | 30.18976 | 18.77316 | 15.11501 | 2.57565 | 2.48653 |
2c (R = C4H9) | −3.25104 | 32.23815 | 20.54797 | 17.29064 | 3.19569 | 3.19475 | 30.896865 | 19.27316 | 15.46856 | 2.57565 | 2.48653 |
2d (R = C5H11) | −3.40561 | 32.94525 | 21.04797 | 17.64419 | 3.19569 | 3.19475 | 31.60397 | 19.77316 | 15.82212 | 2.57565 | 2.48653 |
2e (R = C6H13) | −3.50169 | 33.65236 | 21.54797 | 17.997745 | 3.19569 | 3.19475 | 32.31108 | 20.27316 | 16.17567 | 2.57565 | 2.48653 |
2f (R = C8H17) | −3.598599 | 35.06657 | 22.54797 | 18.70485 | 3.19569 | 3.19475 | 33.72529 | 21.27316 | 16.882775 | 2.57565 | 2.48653 |
Index |
0
χ
|
1
χ
|
2
χ
|
3
χ
c
|
4
χ
pc
|
0
χ
ν
|
1
χ
ν
|
2
χ
ν
|
\( {}^3\chi_c^{\nu } \)
|
\( {}^4\chi_{pc}^{\nu } \)
|
---|---|---|---|---|---|---|---|---|---|---|
r
| 0.978 | 0.976 | 0.982 | 0.864 | 0.517 | 0.975 | 0.957 | 0.946 | 0.656 | 0.636 |
F
| 465.827 | 414.171 | 563.629 | 61.856 | 7.658 | 403.639 | 231.364 | 177.729 | 15.832 | 14.268 |
s
| 0.104 | 0.110 | 0.095 | 0.252 | 0.429 | 0.111 | 0.144 | 0.163 | 0.378 | 0.387 |
0
χ
|
1
χ
|
2
χ
|
3
χ
c
|
4
χ
pc
|
0
χ
ν
|
1
χ
ν
|
2
χ
ν
|
\( {}^3\chi_c^{\nu } \)
|
\( {}^4\chi_{pc}^{\nu } \)
| |
---|---|---|---|---|---|---|---|---|---|---|
0
χ
| 1.000 | 0.997 | 0.997 | 0.848 | 0.590 | 0.992 | 0.974 | 0.952 | 0.607 | 0.650 |
1
χ
|
0.997
| 1.000 | 0.992 | 0.816 | 0.551 | 0.993 | 0.982 | 0.952 | 0.574 | 0.598 |
2
χ
|
0.997
|
0.992
| 1.000 | 0.881 | 0.568 | 0.991 | 0.970 | 0.959 | 0.658 | 0.664 |
3
χ
c
| 0.848 | 0.816 | 0.881 | 1.000 | 0.473 | 0.846 | 0.799 | 0.860 | 0.903 | 0.767 |
4
χ
pc
| 0.590 | 0.551 | 0.568 | 0.473 | 1.000 | 0.525 | 0.443 | 0.406 | 0.161 | 0.799 |
0
χ
ν
|
0.992
|
0.993
|
0.991
| 0.846 | 0.525 | 1.000 | 0.992 | 0.981 | 0.647 | 0.637 |
1
χ
ν
|
0.974
|
0.982
|
0.970
| 0.799 | 0.443 |
0.992
| 1.000 | 0.985 | 0.621 | 0.562 |
2
χ
ν
| 0.952 | 0.952 | 0.959 | 0.860 | 0.406 |
0.981
|
0.985
| 1.000 | 0.740 | 0.621 |
\( {}^3\chi_c^{\nu } \)
| 0.607 | 0.574 | 0.658 | 0.903 | 0.161 | 0.647 | 0.621 | 0.740 | 1.000 | 0.660 |
\( {}^4\chi_{pc}^{\nu } \)
| 0.650 | 0.598 | 0.664 | 0.767 | 0.799 | 0.637 | 0.562 | 0.621 | 0.660 | 1.000 |
Indices |
0
χ
|
1
χ
|
2
χ
|
3
χ
c
|
4
χ
pc
|
0
χ
ν
|
1
χ
ν
|
2
χ
ν
|
\( {}^3\chi_c^{\nu } \)
|
\( {}^4\chi_{pc}^{\nu } \)
|
---|---|---|---|---|---|---|---|---|---|---|
Model 1 | 0.982 | 0.982 | – | 0.982 | 0.983 | 0.982 | 0.982 | 0.982 | 0.982 | 0.982 |
Model 2 | 0.978 | – | 0.982 | 0.983 | 0.976 | 0.977 | 0.976 | 0.977 | 0.983 | 0.978 |
Model 3 | 0.979 | 0.977 | 0.982 | 0.978 | 0.975 | – | 0.978 | 0.976 | 0.976 | 0.975 |