Table 4 Calculated molecular descriptors and goodness-of-correlation of derived hydrophobicity descriptor (φ o ) with calculated molecular descriptors.
S/No | Theoretical molecular descriptors/Model compounds | Coefficient of determination (R2) in correlation of φ o with calculated descriptors | ||||||
|---|---|---|---|---|---|---|---|---|
| Â | Â | ADBA | NPX | NBT | HF | LP | ODS | LO |
1. | Refractive index | 1.719 | 1.608 | 1.575 | 1.562 | 0.720 | 0.980 | 0.577 |
2. | Surface tension(dyne/cm) | 101.6 | 47.4 | 39.8 | 44.6 | 0.505 | 0.869 | 0.360 |
3. | Density (g/cm3) | 1.775 | 1.197 | 1.084 | 1.25 | 0.398 | 0.766 | 0.267 |
4. | Polarizability (10-24 cm3) | 20.02 | 26.37 | 27.59 | 51.42 | 0.747 | 0.608 | 0.723 |
5. | Parachor (cm3) | 406.2 | 504.6 | 529 | 1033.1 | 0.721 | 0.557 | 0.709 |
6. | Molar refractivity (cm3) | 50.51 | 66.52 | 69.61 | 129.7 | 0.747 | 0.608 | 0.723 |
7. | Molar volume (cm3) | 127.9 | 192.2 | 210.5 | 399.7 | 0.791 | 0.672 | 0.757 |
Experimental data | ||||||||
1. | Log P*(octanol/water) | -1.50 | 3.18 | 3.27 | 3.25 | 0.468 | 0.852 | 0.32 |
2. a | φ o LP | -0.081 | 0.11 | 0.70 | 1.03 | - | - | - |
b. | φ o LO | -0.073 | -0.073 | 0.66 | 1.03 | - | - | - |
c. | φ o ODS | -0.073 | 0.6 | 0.89 | 1.09 | - | - | - |