| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity ou Woody |
1.0 < nHet < 8.0 et 1.0 < nCsp2 < 4.0 et 6.0 < nOHs < 23.0 ou 20.5 < H% < 24.0 et 2.0 < N% < 13.0 et 1.0 < nR03 ou 0.021 < X% < 0.037 et 4.94 < Sv < 8.424 ou 2.0 < nRCOOH < 42.0 ou nArCOOR = 30.0 |
53.0 | 643 | 759 | 1097 | |
| 2 | Fruity ou Vanilin |
1.0 < nHet < 8.0 et 7.0 < H% < 24.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 et 2.0 < nR03 ou 6.24 < Sv < 6.244 ou 23.0 < nC < 24.0 ou X% = 0.105 ou nRCOOH = 33.0 et 0.416 < Ui < 3.551 |
51.64 | 455 | 594 | 742 | |
| 3 | Fruity ou Spicy |
2.0 < nR03 < 8.0 et nArOH = 5.0 ou nHet = 1.0 et 2.0 < N% < 13.0 et 0.043 < X% < 0.073 et 1.0 < nCsp2 < 4.0 ou nSH = 14.0 et 0.573 < Ui < 3.43 ou 51.0 < nAB < 52.0 ou nRCOOH = 9.0 |
49.56 | 511 | 675 | 867 | |
| 4 | Floral ou Winey |
23.0 < nAT < 62.0 et 0.08 < X% < 0.295 et 3.0 < nPyridines ou 134.19 < MW < 150.19 et 22.0 < nCs ou 4.798 < Sv < 4.898 et 18.0 < nAB et 11.0 < nR=Cp < 12.0 ou 1.141 < Ui < 1.224 |
42.68 | 484 | 575 | 1043 | |
| 5 | Floral ou Piney |
16.0 < nO < 48.0 et 13.0 < H% et 0.048 < X% < 0.216 ou 4.787 < Sv < 5.059 et 7.0 < nCL < 21.0 ou 142.27 < MW < 143.2 ou 54.0 < nAT < 56.0 ou 33.0 < nArCOOR < 34.0 et 9.0 < nC < 26.0 et 0.878 < Ui |
42.46 | 400 | 503 | 839 | |
| 6 | Floral ou Nut |
33.0 < nAT < 50.0 ou 3.0 < nHet et 0.045 < X% < 0.216 ou 4.787 < Sv < 4.983 et 16.0 < nCs < 58.0 ou 11.0 < N% < 13.0 et 16.0 < nO < 60.0 et 11.0 < nR=Cp < 100.0 et 0.878 < Ui < 3.889 |
41.69 | 414 | 520 | 887 | |
| 7 | Floral ou Nut |
33.0 < nAT < 50.0 ou 3.0 < nHet et 0.045 < X% < 0.216 ou 4.787 < Sv < 4.983 et 16.0 < nO < 60.0 et 16.0 < nCs < 58.0 ou 11.0 < N% < 13.0 et 11.0 < nR=Cp < 100.0 et 0.878 < Ui < 3.889 |
41.69 | 414 | 520 | 887 | |
| 8 | Ethereal ou Floral |
N% < 10.0 et 0.04 < X% < 0.212 ou nC = 18.0 ou H% = 17.5 ou nArOH < 4.0 |
40.07 | 545 | 612 | 1293 | |
| 9 | 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 | |
| 10 | Ethereal ou Oily |
168.26 < MW < 170.28 ou 10.0 < nCL < 26.0 ou 0.231 < X% et nArNHR < 3.0 et nROR < 1.0 |
38.95 | 261 | 369 | 562 | |
| 11 | Ethereal ou Green |
Sv < 6.905 et 0.083 < X% et nCrt < 3.0 ou 120.21 < MW < 122.23 ou 1.0 < nCq ou 18.0 < nR=Cp < 19.0 et H% < 17.0 ou 23.0 < nOHs < 24.0 et TPSA(Tot) < 2.926 ou 3.202 < Ui < 3.237 |
38.31 | 392 | 485 | 930 | |
| 12 | Caramelic ou Floral |
3.0 < nHet et nCsp2 = 2.0 ou 4.787 < Sv < 5.059 et 9.0 < nC ou 11.0 < N% < 12.0 et 18.0 < nCs < 58.0 et 9.0 < nR=Cp < 100.0 ou 3.484 < TPSA(Tot) et 11.0 < nArCOOR < 34.0 |
37.27 | 356 | 524 | 787 | |
| 13 | Ethereal ou Sour |
130.16 < MW < 130.21 ou H% < 8.0 et nAT < 29.0 ou 6.554 < Sv < 6.557 ou 2.073 < TPSA(Tot) < 2.107 et nHet < 5.0 et 15.0 < nArCOOR < 16.0 ou X% = 0.258 ou 60.0 < nR=Cp < 61.0 et nAB < 35.0 |
36.26 | 99 | 169 | 203 | |
| 14 | Oily ou Woody |
4.74 < Sv < 5.399 et 26.0 < nAB ou 2.0 < nCsp2 < 4.0 et 29.0 < nAT ou 0.022 < X% < 0.069 ou 1.269 < TPSA(Tot) < 1.327 et nHet < 6.0 ou H% = 15.5 et 126.17 < MW et 19.0 < nO |
35.47 | 293 | 443 | 676 | |
| 15 | Oily ou Woody |
4.74 < Sv < 5.399 et 26.0 < nAB ou 2.0 < nCsp2 < 4.0 et 29.0 < nAT ou 0.022 < X% < 0.069 ou 1.269 < TPSA(Tot) < 1.327 et 126.17 < MW et nHet < 6.0 ou H% = 15.5 et 19.0 < nO |
35.47 | 293 | 443 | 676 | |
| 16 | Green ou Spicy |
0.037 < X% < 0.265 et 14.0 < nCs < 37.0 et 0.94 < Ui < 3.301 ou 40.0 < nO < 41.0 et nR=Cp < 75.0 ou MW = 264.45 ou 11.481 < Sv ou 9.0 < nAT < 10.0 ou nAB = 48.0 et H% < 23.0 |
34.92 | 416 | 475 | 1132 | |
| 17 | Oily ou Pear |
9.0 < N% et 39.0 < nR=Cp ou 140.25 < MW < 144.29 et 4.74 < Sv < 6.095 ou 1.269 < TPSA(Tot) < 1.287 et 0.08 < X% < 0.31 ou H% = 17.5 ou 2.589 < Ui < 2.59 |
33.82 | 138 | 255 | 291 | |
| 18 | Oily | 6.056 < Sv < 8.424 et 0.231 < X% < 0.31 et 17.0 < nR=Cp < 27.0 ou 140.25 < MW < 143.2 ou 1.821 < Ui < 1.834 ou 1.269 < TPSA(Tot) < 1.287 et 20.0 < nO et 2.0 < N% |
32.99 | 131 | 232 | 296 | |
| 19 | Fatty ou Herbaceous |
120.19 < MW < 129.23 ou 11.0 < nCL < 17.0 ou 11.0 < H% < 12.0 ou 2.918 < TPSA(Tot) < 3.439 et 1.0 < nHet < 10.0 ou 4.765 < Sv < 4.867 et 17.0 < nO < 20.0 et 0.935 < Ui < 3.572 ou 2.0 < nR05 < 3.0 ou nR=Cp = 7.0 |
32.01 | 380 | 460 | 1107 | |
| 20 | Caramelic ou Woody |
X% < 0.083 ou nR03 = 3.0 et 10.0 < H% < 24.0 et N% < 5.0 et 11.0 < nR=Cp < 46.0 ou 2.934 < TPSA(Tot) < 2.985 et 121.2 < MW et 20.0 < nCs < 45.0 ou nR05 = 2.0 et 5.0 < nArOH |
30.22 | 159 | 276 | 409 | |
| 21 | Oily ou Tea |
Sv < 5.399 et 30.0 < nAT et 2.0 < N% et 0.094 < X% < 0.189 et 1.252 < TPSA(Tot) |
27.82 | 106 | 247 | 240 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nPyridines | number of Pyridines | Functional group counts | Basic descriptors | |
| nC | number of Carbon atoms | Constitutional indices | Basic descriptors | |
| nCL | number of Chlorine atoms | Constitutional indices | 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 | |
| nCq | number of total quaternary 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 | |
| nSH | number of thiols | Functional group counts | 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 | |
| nROR | number of ethers (aliphatic) | Functional group counts | Basic descriptors | |
| nR05 | number of 5-membered rings | Ring descriptors | 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 |