Table 14 Comparison of actual values against predictions for Boiling Point, Enthalpy of Vapourization and Flash point.
From: A graph-based computational approach for modeling physicochemical properties in drug design
Properties | Boiling point | Enthalpy of vapourization | Flash point | ||||||
|---|---|---|---|---|---|---|---|---|---|
Drug molecules | Linear | Quadratic | Actual | Linear | Quadratic | Actual | Linear | Quadratic | Actual |
Norfloxacin | 519.945 | 513.69 | 555.8 | 82.185 | 79.315 | 88.1 | 258.083 | 245.658 | 289.9 |
Ciprofloxacin | 565.848 | 564.468 | 581.8 | 87.952 | 86.627 | 91.5 | 284.38 | 281.44 | 305.6 |
Gemifloxacin | 637.982 | 649.33 | 638.9 | 97.014 | 99.86 | 99.2 | 325.705 | 347.567 | 340.2 |
Chlorpyrifos | 408.466 | 400.816 | 375.9 | 68.181 | 65.147 | 59.9 | 194.217 | 179.161 | 181.1 |
Dimethoate | 290.429 | 297.432 | 310.3 | 53.352 | 55.69 | 63.9 | 126.595 | 140.252 | 141.4 |
Phorate | 356.005 | 352.82 | 296 | 61.59 | 60.24 | 51.4 | 164.163 | 157.868 | 132.8 |
Monocrotophos | 323.217 | 324.486 | 315.1 | 57.471 | 57.745 | 55.6 | 145.379 | 147.81 | 144.4 |
Thiram | 290.429 | 297.432 | 307.4 | 53.352 | 55.69 | 54.8 | 126.595 | 140.252 | 139.7 |
Azoxystrobin | 598.636 | 602.274 | 581.3 | 92.071 | 92.378 | 86.9 | 303.164 | 309.998 | 305.3 |
Atrazine | 336.332 | 335.666 | 368.5 | 59.119 | 58.69 | 61.5 | 152.892 | 151.534 | 176.7 |
Chlorothalonil | 349.448 | 347.05 | 350.5 | 60.767 | 59.706 | 59.5 | 160.406 | 155.657 | 153.8 |
Warfarin | 519.945 | 513.69 | 515.2 | 82.185 | 79.315 | 82.9 | 258.083 | 245.658 | 188.8 |
