| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity | 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 et 3.0 < nCar < 5.0 ou 7.0 < H% < 10.0 et 0.874 < Ui < 3.43 ou nRCOOH = 33.0 et 1.0 < nHet < 8.0 ou 6.24 < Sv < 6.244 et 0.079 < X% |
51.38 | 446 | 570 | 744 | |
| 2 | Floral | 3.0 < nHet ou nR03 = 1.0 et 9.0 < nCL < 27.0 et 1.141 < Ui < 3.889 ou 4.824 < Sv < 4.843 ou 11.0 < N% < 12.0 et 0.04 < X% < 0.263 ou MW = 143.2 et 18.0 < nAT < 70.0 |
40.58 | 375 | 476 | 823 | |
| 3 | Camphor | 5.042 < Sv < 6.01 et X% < 0.037 et 10.0 < nOHs < 15.0 et TPSA(Tot) < 0.485 ou MW = 100.18 ou 1.682 < Ui < 1.695 et N% < 2.0 |
39.75 | 33 | 66 | 50 | |
| 4 | Musk | MW = 192.28 ou 3.593 < Ui et 28.0 < nR=Cp < 56.0 et 2.339 < TPSA(Tot) ou 5.0 < nCsp2 et 30.0 < nO < 50.0 |
39.34 | 24 | 52 | 33 | |
| 5 | Oily | Sv < 6.009 et 38.0 < nAT et 0.231 < X% ou 140.25 < MW < 144.29 et 14.0 < nR=Cp < 25.0 ou Ui = 2.589 ou 1.269 < TPSA(Tot) < 1.287 |
33.42 | 120 | 232 | 247 | |
| 6 | Minty | 136.26 < MW < 168.26 et X% < 0.042 et 16.0 < nRCOOH < 19.0 et 1.671 < Ui < 2.182 ou nR=Cp = 10.0 et nHet < 5.0 et TPSA(Tot) < 0.81 |
33.33 | 28 | 71 | 41 | |
| 7 | Ethereal | 130.16 < MW < 130.21 ou H% < 8.0 et nAT < 29.0 ou 2.089 < TPSA(Tot) < 2.107 et nArNHR < 3.0 ou 0.267 < X% < 0.269 et Ui < 2.502 ou 6.554 < Sv < 6.557 |
33.19 | 81 | 144 | 181 | |
| 8 | Balsamic | 8.0 < nHet et 21.0 < nR=Cp < 54.0 ou MW = 206.31 et 2.0 < nR03 < 3.0 ou 2.843 < Ui < 2.848 et 0.103 < X% < 0.233 ou Sv = 5.657 ou nRCOOH = 36.0 ou 1.586 < TPSA(Tot) < 1.592 |
32.85 | 68 | 152 | 123 | |
| 9 | Citrus | Sv < 5.26 ou nHet = 3.0 et 10.0 < nCL < 11.0 et nR03 < 1.0 et 1.849 < Ui < 2.783 ou nAT = 49.0 et 26.0 < nAB < 43.0 et 21.0 < nCs < 36.0 et 0.606 < TPSA(Tot) < 3.145 ou 72.0 < nR=Cp < 74.0 |
32.0 | 40 | 78 | 87 | |
| 10 | Waxy | 4.76 < Sv < 5.081 et 0.231 < X% ou 2.933 < Ui < 2.939 et nHet < 3.0 |
29.8 | 31 | 63 | 72 | |
| 11 | Pineapple | MW = 130.21 ou 5.458 < Sv < 5.548 ou 2.284 < TPSA(Tot) < 2.302 et 9.0 < H% < 12.0 et 0.136 < X% < 0.258 ou 84.0 < nR=Cp < 90.0 et nR03 = 2.0 |
29.76 | 25 | 52 | 57 | |
| 12 | Woody | N% < 2.0 ou 3.016 < Ui < 3.108 et X% < 0.083 ou 33.0 < nCs < 34.0 et 129.18 < MW < 266.47 et 3.0 < nArOH < 4.0 et 13.0 < nOHs < 25.0 ou H% = 15.5 ou 115.0 < nR=Cp < 117.0 et 10.0 < nCL |
28.22 | 127 | 223 | 354 | |
| 13 | Balsamic et Floral |
13.0 < nHet et 4.0 < nCrt ou 2.353 < Ui < 2.356 ou 2.535 < TPSA(Tot) < 2.551 et 27.0 < nAT < 40.0 ou MW = 136.21 ou nR=Cp = 48.0 et 22.0 < nO < 40.0 et 0.063 < X% < 0.225 |
28.0 | 28 | 73 | 55 | |
| 14 | Green | 5.0 < H% < 23.0 et 2.0 < N% < 12.0 et 0.846 < Ui < 3.297 ou 11.441 < Sv ou 53.0 < nAT < 54.0 et 0.041 < X% < 0.273 ou nAB = 44.0 ou 4.0 < nArCOOR < 5.0 et 56.07 < MW < 267.54 et nOHs < 26.0 |
27.43 | 313 | 357 | 1097 | |
| 15 | Fatty | 4.765 < Sv < 5.61 et 0.208 < X% < 0.283 et nArOH = 4.0 ou MW = 156.25 ou 3.361 < TPSA(Tot) < 3.398 et nArNHR < 3.0 ou 51.0 < nO < 52.0 et nHet < 2.0 |
27.27 | 57 | 113 | 153 | |
| 16 | Herbaceous | 144.29 < MW < 249.39 et 3.0 < nCar < 5.0 et 5.0 < nArOH ou H% = 11.0 et 5.324 < Sv < 11.263 ou 53.0 < nR=Cp < 63.0 et 1.0 < nHet < 10.0 et 0.561 < Ui < 3.503 ou N% = 12.0 ou 3.925 < TPSA(Tot) |
27.11 | 260 | 356 | 863 | |
| 17 | Rose | 15.0 < H% < 29.0 et 5.0 < N% < 14.0 et 0.125 < X% < 0.257 et 2.549 < Ui < 3.521 ou MW = 170.33 ou 5.127 < Sv < 5.13 ou 1.0 < nR07 < 3.0 ou TPSA(Tot) = 0.548 et 22.0 < nAT et 18.0 < nCs < 45.0 |
26.07 | 103 | 176 | 322 | |
| 18 | Caramelic | 15.0 < nO < 27.0 et nR03 = 3.0 ou nR05 = 2.0 ou nCs = 15.0 ou 0.561 < Ui < 0.6 et 6.009 < Sv < 11.622 et 6.0 < nCL < 11.0 et 7.0 < H% < 13.0 ou MW = 182.24 |
25.6 | 21 | 55 | 48 | |
| 19 | Apple | MW = 186.33 ou 5.544 < Sv < 5.661 ou nR=Cp = 39.0 et 0.182 < X% < 0.28 et nR03 = 2.0 et nArNHR < 3.0 et 0.485 < TPSA(Tot) < 3.115 |
25.47 | 27 | 56 | 77 | |
| 20 | Winey | 8.0 < N% < 15.0 ou 2.242 < Ui < 2.254 ou 1.797 < TPSA(Tot) < 1.98 et 1.0 < nHet < 4.0 et 2.0 < nR03 < 7.0 ou 146.16 < MW < 146.21 et 0.12 < X% < 0.302 ou 7.231 < Sv < 7.258 et 19.0 < nR=Cp < 124.0 et 15.0 < nRCOOH < 30.0 |
25.36 | 69 | 114 | 227 | |
| 21 | Spicy | 150.14 < MW < 196.32 et 2.0 < nHet < 11.0 et 0.037 < X% < 0.15 et 0.32 < TPSA(Tot) < 2.212 ou Sv = 5.241 et 11.0 < nCL et 14.0 < nOHs < 21.0 ou 1.859 < Ui < 1.867 |
24.72 | 67 | 133 | 205 | |
| 22 | Gassy | 12.0 < nO < 30.0 et nR03 < 0.0 ou 2.244 < Ui < 2.248 et 5.0 < nCL < 10.0 ou 32.05 < MW < 72.12 et N% < 5.0 et nOxolanes = 4.0 |
23.07 | 21 | 47 | 65 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nCar | number of aromatic C(sp2) | Functional group counts | Basic descriptors | |
| nOxolanes | number of Oxolanes | Functional group counts | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| nOHs | number of secondary alcohols | Functional group counts | Basic descriptors | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| nAT | number of atoms | Constitutional indices | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| nArCOOR | number of esters (aromatic) | Functional group counts | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| nArNHR | number of secondary amines (aromatic) | Functional group counts | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| nAB | number of aromatic bonds | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors | |
| nO | number of Oxygen atoms | Constitutional indices | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| nCrt | number of ring tertiary C(sp3) | Functional group counts | Basic descriptors | |
| nR07 | number of 7-membered rings | Ring descriptors | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |