| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Herbaceous ou Waxy ou Woody |
9.0 < H% < 24.0 et 19.0 < nR=Cp < 218.0 ou 81.13 < MW < 86.15 ou 1.014 < Ui < 2.585 |
63.02 | 953 | 1022 | 1443 | |
| 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 | 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 | |
| 4 | 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 | |
| 5 | Camphor ou Citrus ou Fruity ou Herbaceous |
136.26 < MW < 158.22 ou 12.0 < nCL < 17.0 ou nArNHR < 3.0 et 8.0 < nArCOOR < 23.0 |
57.41 | 825 | 932 | 1330 | |
| 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 | Citrus ou Fruity ou Leafy ou Woody |
114.16 < MW < 254.46 ou 21.0 < H% < 24.0 et 15.0 < nR=Cp < 124.0 ou 1.27 < Ui < 1.599 |
55.61 | 777 | 861 | 1313 | |
| 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 | 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 | |
| 10 | Floral ou Oily ou Pineapple ou Woody |
0.034 < X% < 0.067 ou 1.317 < Ui < 1.458 ou 0.067 < TPSA(Tot) et 12.0 < nCs < 17.0 |
54.8 | 804 | 863 | 1408 | |
| 11 | Floral ou Nut ou Winey ou Woody |
142.27 < MW < 172.3 ou 13.0 < H% et 17.0 < nAT < 62.0 ou 4.824 < Sv < 4.862 |
51.44 | 712 | 775 | 1321 | |
| 12 | 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 | |
| 13 | Camphor ou Floral ou Oily ou Pineapple |
4.74 < Sv < 7.929 et 20.0 < nO et 0.245 < Ui < 3.921 ou 0.053 < X% < 0.067 |
48.66 | 713 | 764 | 1414 | |
| 14 | Floral ou Minty ou Oily ou Pineapple |
4.798 < Sv < 5.01 ou 22.0 < nCs ou nRCOOH = 15.0 et 0.348 < Ui < 1.014 |
48.47 | 698 | 767 | 1371 | |
| 15 | Floral ou Medicinal ou Minty ou Oily |
154.28 < MW < 158.22 ou 4.787 < Sv < 5.127 ou 13.0 < H% < 36.0 ou 0.701 < Ui < 0.786 |
48.06 | 670 | 754 | 1310 | |
| 16 | Earthy ou Ethereal ou Floral ou Winey |
0.043 < X% < 0.295 et 1.141 < Ui < 3.889 ou 117.16 < MW < 122.23 ou 8.0 < H% < 28.0 |
47.15 | 696 | 749 | 1423 | |
| 17 | Ethereal ou Floral ou Leafy ou Winey |
18.0 < nO < 54.0 et 0.083 < X% < 0.295 et 0.067 < TPSA(Tot) < 3.925 ou nAB < 24.0 |
46.9 | 690 | 735 | 1426 | |
| 18 | Camphor ou Caramelic ou Floral ou Oily |
4.787 < Sv < 5.32 ou 3.0 < nHet < 4.0 ou 0.259 < X% < 0.31 ou 4.0 < nArNHR |
46.68 | 668 | 760 | 1339 | |
| 19 | Floral ou Medicinal ou Minty ou Winey |
4.798 < Sv < 5.081 ou 14.0 < nOHs et 17.0 < nAT < 56.0 ou 107.17 < MW < 108.15 |
44.73 | 612 | 672 | 1308 | |
| 20 | 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 | |
| 21 | Caramelic ou Floral ou Minty ou Piney |
10.5 < H% < 36.0 et X% < 0.212 et nArOH = 5.0 ou 4.787 < Sv < 5.059 |
43.47 | 496 | 613 | 1024 | |
| 22 | 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 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| 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 | |
| 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 | |
| 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 |