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Table 1 Molecular descriptors of 21 nitrogenous organic pollutants

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

Molecule μ qH q (CN)n q (CN)x ELUMO EHOMO BOn BOx f(+)x f(+)n f(−)n f(−)x f(0)n f(0)x
(Debye) (e) (e) (e) (eV) (eV) (e) (e) (e) (e) (e) (e)
Methylene blue trihydrate 12.083 0.239 − 0.366 0.261 − 0.127 − 0.173 1.038 1.418 0.037 0.009 0.037 0.010 0.036 0.012
Rhodamine B 8.788 0.482 − 0.581 0.442 − 0.098 − 0.155 0.924 1.501 0.054 − 0.004 0.055 − 0.004 0.055 − 0.004
Eriochrome blue black R 7.110 0.497 − 0.271 0.451 − 0.009 − 0.276 1.187 1.532 0.046 0.001 0.039 0.005 0.046 0.007
o-Nitroaniline 4.726 0.421 − 0.254 0.212 − 0.087 − 0.230 1.199 1.462 0.082 0.023 0.115 0.048 0.067 0.044
Isatin 4.622 0.409 − 0.254 0.220 − 0.105 − 0.249 0.878 1.392 0.119 0.026 0.076 0.017 0.096 0.025
3,4-Dichloroaniline 5.034 0.381 − 0.774 0.202 − 0.027 − 0.215 1.118 1.424 0.108 0.037 0.139 0.039 0.091 0.050
N,N-dimethylbenzylamine 0.646 0.213 − 0.503 − 0.031 − 0.009 − 0.220 0.973 1.397 0.105 0.002 0.244 − 0.016 0.123 0.026
2-Nitrophenol 3.579 0.492 − 0.251 0.370 − 0.107 − 0.258 0.983 1.438 0.115 0.023 0.125 0.025 0.089 0.037
Nitrobenzene 4.541 0.238 − 0.191 0.060 − 0.097 − 0.288 1.323 1.390 0.123 0.024 0.074 − 0.001 0.087 0.025
Aniline 1.715 0.362 − 0.783 0.192 0.001 − 0.198 1.288 1.414 0.123 0.045 0.164 0.062 0.105 0.057
Methyl orange 8.801 0.217 − 0.547 0.252 − 0.009 − 0.284 0.975 1.582 0.094 0.012 0.032 0.016 0.086 0.016
Crystal violet 14.763 0.271 − 0.424 0.260 − 0.101 − 0.151 0.928 1.488 0.053 0.002 0.051 0.004 0.052 0.007
Phenol 1.344 0.460 − 0.291 0.342 − 0.012 − 0.229 1.320 1.396 0.124 0.057 0.136 0.074 0.104 0.073
5-Chloro-2-methylbenzylamine 3.827 0.383 − 0.782 0.215 − 0.010 − 0.208 1.002 1.378 0.112 0.026 0.141 0.021 0.092 0.024
p-Dimethylaminobenzaldehyde 6.427 0.218 − 0.420 0.414 − 0.047 − 0.210 0.956 1.459 0.141 0.018 0.100 0.027 0.098 0.022
Indole 2.201 0.399 − 0.543 0.168 − 0.208 − 0.015 1.093 1.563 0.112 0.029 0.121 0.030 0.107 0.037
1,10-Phenanthroline monohydrate 3.198 0.207 − 0.422 0.192 − 0.061 − 0.238 1.101 1.570 0.063 0.025 0.134 0.018 0.093 0.023
Sulfanilic acid 5.869 0.487 − 0.760 0.215 − 0.038 − 0.237 1.087 1.436 0.084 0.060 0.087 0.048 0.073 0.061
1-Methylimidazole 4.131 0.203 − 0.492 0.202 − 0.230 0.019 0.909 1.597 0.165 0.042 0.176 0.026 0.161 0.034
Cyanuric acid 3.096 0.489 − 0.787 0.954 0.141 − 0.421 1.127 1.425 0.109 0.097 0.210 0.060 0.154 0.082
Melamine 0.000 0.389 − 0.765 0.642 0.023 − 0.232 1.179 1.376 0.092 0.074 0.107 0.044 0.095 0.068