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Table 3 Tested and three predicted TR95 values of 21 organic pollutants

From: QSAR study on the removal efficiency of organic pollutants in supercritical water based on degradation temperature

No Molecule Tested (K) Pred. (K)
1 2 3
1 Methylene blue trihydrate 540.653 613.283 628.263 616.633
2 Rhodamine B 562.093 593.883 562.323 568.053
3a Eriochrome blue black R 575.303 601.343 568.463 580.313
4 o-Nitroaniline 587.053 634.183 620.653 621.713
5 Isatin 600.023 638.663 628.063 617.203
6 3,4-Dichloroaniline 621.533 655.083 652.393 647.683
7 N,N-dimethylbenzylamine 622.873 602.833 620.553 604.143
8 2-Nitrophenol 625.273 634.183 608.073 606.393
9 Nitrobenzene 627.043 635.673 654.843 640.203
10a Aniline 635.453 667.023 669.833 664.133
11 Methyl orange 656.223 617.763 637.443 653.653
12 Crystal violet 658.803 602.833 610.273 610.363
13 Phenol 659.973 684.933 673.593 667.993
14 5-Chloro-2-methylbenzylamine 664.803 638.663 632.673 619.043
15 p-Dimethylaminobenzaldehyde 667.433 626.723 647.833 643.903
16 Indole 669.283 643.143 635.113 653.493
17a 1,10-Phenanthroline monohydrate 682.103 637.173 662.103 677.503
18 Sulfanilic acid 695.473 689.413 674.093 676.153
19 1-Methylimidazole 703.193 662.543 692.733 714.683
20 Cyanuric acid 715.433 744.643 738.863 743.383
21 Melamine 764.263 710.313 716.103 707.663
  1. a Samples in an external test set