| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Herbaceous ou Waxy ou Woody |
nHet < 3.0 ou 23.0 < nCs < 41.0 et 6.0 < H% < 24.0 ou 3.848 < Ui |
63.47 | 961 | 1022 | 1453 | |
| 2 | Fruity ou Oily ou Spicy ou Woody |
9.0 < H% < 24.0 et 19.0 < nR=Cp ou 32.05 < MW < 305.46 ou 1.27 < Ui < 2.462 |
60.8 | 895 | 980 | 1387 | |
| 3 | Balsamic ou Fruity ou Oily ou Woody |
MW = 136.21 ou nHet < 4.0 ou 16.5 < H% ou 2.121 < Ui < 2.495 |
60.73 | 939 | 999 | 1486 | |
| 4 | Fruity ou Minty ou Oily ou Woody |
150.24 < MW < 236.39 ou nArNHR = 3.0 et 12.0 < nCs < 37.0 ou 6.0 < nAT < 44.0 |
59.67 | 879 | 957 | 1395 | |
| 5 | Fruity ou Oily ou Vanilin ou Woody |
4.74 < Sv < 6.276 ou 2.0 < nR03 et nHet < 8.0 et nCrt = 3.0 |
59.11 | 879 | 931 | 1435 | |
| 6 | Fruity ou Herbaceous ou Vanilin ou Waxy |
19.0 < nAB < 21.0 ou 0.114 < X% < 0.314 et 1.0 < nR03 et 0.874 < Ui < 3.551 |
57.32 | 720 | 894 | 1082 | |
| 7 | Fruity ou Nut ou Rose ou Woody |
18.0 < nAB < 32.0 ou 2.593 < Ui < 3.521 et 7.0 < H% < 26.0 et 11.0 < nR=Cp < 100.0 |
56.25 | 818 | 897 | 1375 | |
| 8 | Fruity ou Musk ou Spicy ou Woody |
4.96 < Sv < 6.241 ou 2.0 < nR03 < 8.0 et 1.0 < nCsp2 ou 22.0 < nCs < 24.0 |
55.5 | 812 | 875 | 1400 | |
| 9 | Citrus ou Fruity ou Leafy ou Woody |
1.0 < nArCO < 2.0 et 2.099 < Ui < 3.43 ou 7.0 < H% < 12.5 et 11.0 < nR=Cp < 91.0 |
55.25 | 736 | 861 | 1207 | |
| 10 | Fruity ou Spicy ou Waxy ou Woody |
3.0 < N% et 1.0 < nR03 ou 0.021 < X% < 0.083 et 1.014 < Ui < 4.052 |
55.09 | 784 | 889 | 1318 | |
| 11 | Earthy ou Ethereal ou Floral ou Woody |
4.76 < Sv < 5.32 ou 0.04 < X% < 0.212 ou nArOH = 5.0 |
50.29 | 760 | 837 | 1434 | |
| 12 | Floral ou Nut ou Winey ou Woody |
33.0 < nAT < 50.0 ou 3.0 < nHet et 15.0 < nO < 61.0 ou 4.76 < Sv < 5.104 |
49.67 | 680 | 775 | 1274 | |
| 13 | Ethereal ou Floral ou Rose ou Sour |
H% < 8.0 ou 5.0 < N% < 14.0 et 12.0 < nR=Cp < 14.0 ou 5.0 < nHet |
45.79 | 642 | 742 | 1302 | |
| 14 | Earthy ou Floral ou Medicinal ou Winey |
4.787 < Sv < 5.127 ou 9.0 < nCL < 11.0 ou 5.0 < nOxolanes et 17.0 < nAT < 62.0 |
44.54 | 633 | 675 | 1379 | |
| 15 | Fruity ou Phenolic ou Rose ou Woody |
nR03 = 1.0 ou 2.201 < TPSA(Tot) < 3.24 et 20.0 < nAT < 62.0 et 11.0 < nR=Cp < 106.0 |
43.72 | 540 | 883 | 892 | |
| 16 | Floral ou Medicinal ou Minty ou Winey |
4.824 < Sv < 5.01 ou 9.0 < nCL < 10.0 ou 3.0 < nPyridines et 17.0 < nAT < 56.0 |
43.71 | 623 | 672 | 1376 | |
| 17 | Balsamic ou Ethereal ou Green ou Nut |
32.05 < MW < 122.23 ou 2.0 < N% < 12.0 et 3.299 < Ui < 3.848 ou 3.248 < TPSA(Tot) < 3.256 |
43.13 | 597 | 653 | 1328 | |
| 18 | Balsamic ou Caramelic ou Ethereal ou Green |
0.083 < X% < 0.275 ou nR=Cp < 12.0 et Ui < 3.238 ou 35.0 < nCs < 37.0 |
42.75 | 575 | 660 | 1260 | |
| 19 | Ethereal ou Oily ou Rose ou Woody |
1.0 < nHet < 4.0 ou N% < 2.0 ou 1.0 < nCsp2 < 5.0 et 6.71 < Sv < 11.441 |
42.65 | 537 | 712 | 1084 | |
| 20 | Ethereal ou Green ou Pineapple ou Spicy |
0.037 < X% < 0.273 et 0.94 < Ui < 3.301 ou nCL < 6.0 et nOHs < 26.0 |
42.36 | 560 | 638 | 1244 | |
| 21 | Ethereal ou Green ou Honey ou Spicy |
nO = 40.0 ou nCL < 5.0 ou 3.0 < N% < 10.0 ou 0.037 < X% < 0.15 |
41.14 | 597 | 648 | 1400 | |
| 22 | Camphor ou Ethereal ou Oily ou Pear |
0.231 < X% < 0.31 ou 13.0 < nArCOOR < 14.0 ou 13.0 < nOHs < 37.0 et 6.0 < nHet < 11.0 |
40.56 | 333 | 448 | 706 | |
| 23 | Caramelic ou Floral ou Minty ou Nut |
4.787 < Sv < 5.059 ou 31.0 < nAT ou 3.0 < nHet < 15.0 ou nR=Cp = 10.0 |
40.44 | 586 | 629 | 1406 | |
| 24 | Berry ou Fatty ou Herbaceous ou Woody |
11.0 < nCL < 17.0 ou nArOH = 4.0 et 246.42 < MW < 284.54 et 0.935 < Ui < 3.572 |
39.76 | 503 | 678 | 1090 | |
| 25 | Caramelic ou Ethereal ou Oily ou Woody |
nBT < 0.0 ou 1.0 < nHet < 5.0 ou X% < 0.083 ou nR03 = 3.0 |
39.28 | 530 | 621 | 1258 | |
| 26 | Ethereal ou Oily |
168.26 < MW < 170.28 ou 10.0 < nCL < 26.0 ou 0.231 < X% et nArNHR < 3.0 |
38.78 | 261 | 369 | 565 | |
| 27 | Green ou Honey ou Pineapple ou Spicy |
34.0 < nAT < 48.0 ou 0.94 < Ui < 1.585 ou 0.13 < TPSA(Tot) < 2.232 et 0.037 < X% < 0.273 |
38.68 | 472 | 571 | 1121 | |
| 28 | Musk | X% < 0.103 et 3.593 < Ui < 3.737 ou nHet = 10.0 et 35.0 < nO < 50.0 |
38.18 | 21 | 52 | 24 | |
| 29 | Camphor et |
5.042 < Sv < 6.01 et X% < 0.037 et 10.0 < nOHs < 15.0 et TPSA(Tot) < 0.485 |
34.61 | 27 | 63 | 42 | |
| 30 | Camphor ou Ethereal ou Fatty ou Smoky |
152.26 < MW < 156.3 ou H% < 10.0 ou 0.241 < X% < 0.31 et nHet < 5.0 |
34.37 | 243 | 325 | 625 | |
| 31 | Ethereal ou Sour et |
nCL < 8.0 et nHet < 2.0 et Ui < 2.073 ou 144.19 < MW < 144.24 |
34.01 | 100 | 161 | 233 | |
| 32 | Ethereal ou Smoky ou Sour et |
nAT < 27.0 et nOHs < 12.0 ou 144.19 < MW < 144.24 ou Sv = 6.18 |
33.53 | 110 | 169 | 269 | |
| 33 | Oily ou Pear ou Tea |
140.25 < MW < 144.29 ou 9.0 < N% et 4.74 < Sv < 6.095 ou 1.269 < TPSA(Tot) < 1.287 |
31.9 | 134 | 270 | 284 | |
| 34 | Ethereal ou Fatty |
Sv = 5.787 ou nArOH = 4.0 et 0.083 < X% < 0.288 ou nAT < 8.0 |
30.75 | 127 | 254 | 286 | |
| 35 | 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 | |
| 36 | Minty | X% < 0.042 et 16.0 < nRCOOH < 19.0 et 1.671 < Ui < 2.182 ou nR=Cp = 10.0 |
29.47 | 28 | 71 | 52 | |
| 37 | Balsamic ou Mossy |
8.0 < nHet et 21.0 < nR=Cp < 54.0 ou MW = 206.31 ou 1.586 < TPSA(Tot) < 1.641 |
28.51 | 71 | 163 | 157 | |
| 38 | Minty ou Vanilin et |
150.24 < MW < 154.28 et X% < 0.115 ou Sv = 7.554 ou nR=Cp = 10.0 |
28.36 | 40 | 84 | 97 | |
| 39 | Pineapple | MW = 130.21 ou 5.458 < Sv < 5.548 ou 2.284 < TPSA(Tot) < 2.302 et 9.0 < H% < 12.0 |
26.19 | 22 | 52 | 54 | |
| 40 | Brandy ou Caramelic ou Vanilin |
15.0 < nO < 27.0 et nR03 = 3.0 ou MW = 138.18 et 6.092 < Sv < 8.408 |
25.32 | 39 | 99 | 94 | |
| 41 | Mushroom ou Orris ou Winey |
11.0 < H% < 19.0 et 0.241 < X% et 2.0 < nR03 < 6.0 ou 2.242 < Ui < 2.254 |
24.53 | 66 | 147 | 188 | |
| 42 | Citrus | Sv < 5.26 et H% < 16.0 et 21.0 < nCs < 24.0 ou nAT = 49.0 |
23.3 | 31 | 78 | 86 | |
| 43 | Apple | MW = 186.33 ou 5.544 < Sv < 5.661 et 0.182 < X% < 0.28 et 1.962 < Ui < 3.203 |
23.0 | 23 | 56 | 67 | |
| 44 | Gassy ou Peperry et |
nR03 < 0.0 et 11.0 < nCs < 22.0 ou 0.023 < X% < 0.025 ou 2.043 < Ui < 2.059 |
20.86 | 24 | 58 | 81 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | Basic descriptors | |
| nOxolanes | number of Oxolanes | Functional group counts | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | 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 | |
| nBT | number of bonds | Constitutional indices | 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 | |
| nArCO | number of ketones (aromatic) | Functional group counts | 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 | |
| TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions | Molecular properties | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors |