Open Access
Table C.1
Features of astrochemically relevant molecules used for ML
| Molecule name | Molecule formula | Mass | -OH | -C(O)- | -COOH | -C(O)O- | -O- | -NH2 | -CN | -N-C(O)- | Valence electrons | H-bond acceptor | H-bond donor | TPSA |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| amu | # | # | # | # | # | # | # | # | # | # | # | å2 | ||
| Cyanamide | NH2CN | 42 | – | – | – | – | – | 1 | 1 | – | 16 | 2 | 1 | 50 |
| Ethanimine | CH3CHNH | 43 | – | – | – | – | – | – | – | 20 | 1 | 1 | 26 | |
| Vinylalcohol | CH2CHOH | 44 | 1 | – | – | – | – | – | – | – | 18 | 1 | 1 | 20 |
| Propargylimine | HC3HNH | 53 | – | – | – | – | – | – | – | – | 20 | 1 | 1 | 24 |
| Cyanomethanimine | HNCHCN | 54 | – | – | – | – | – | – | 1 | – | 20 | 2 | 1 | 48 |
| Methyl isocyanate | CH3NCO | 57 | – | – | – | – | – | – | – | – | 22 | 2 | 0 | 29 |
| Acetamide | CH3C(O)NH2 | 59 | – | – | – | – | – | – | – | 1 | 24 | 1 | 1 | 43 |
| N-Methylformamide | CH3NHCHO | 59 | – | – | – | – | – | – | – | 1 | 24 | 1 | 1 | 29 |
| Carbamide / Urea | NH2C(O)NH2 | 60 | – | – | – | – | – | – | – | 2 | 24 | 1 | 2 | 69 |
| Ethenediol | HOCHCHOH | 60 | 2 | – | – | – | – | – | – | – | 24 | 2 | 2 | 40 |
| Ethanolamine | HOCH2CH2NH2 | 61 | 1 | – | – | – | – | 1 | – | – | 26 | 2 | 2 | 46 |
| Allenyl acetylene | H2CCCHCCH | 64 | – | – | – | – | – | – | – | – | 24 | 0 | 0 | 0 |
| Propargyl cyanide | HCCCH2CN | 65 | – | – | – | – | – | – | 1 | – | 24 | 1 | 0 | 24 |
| Cyanoallene | CH2CCHCN | 65 | – | – | – | – | – | – | ] | – | 24 | 1 | 0 | 24 |
| Cyanopropyne | CH3C3N | 65 | – | – | – | – | – | – | 1 | – | 24 | 1 | 0 | 24 |
| n-Propylcyanide | CH3CH2CH2CN | 69 | – | – | – | – | – | – | 1 | – | 28 | 1 | 0 | 24 |
| i-Propylcyanide | CH3CH(CN)CH3 | 69 | – | – | – | – | – | – | 1 | – | 28 | 1 | 0 | 24 |
| Hydroxyacetone | CH3C(O)CH2OH | 74 | 1 | 1 | – | – | – | – | – | 30 | 1 | 37 | ||
| Cyanovinylacetylene | HCCCHCHCN | 77 | – | – | – | – | – | – | 1 | – | 28 | 1 | 0 | 24 |
| Vinylcyanoacetylene | H2CCHC3N | 77 | – | – | – | – | – | – | 1 | – | 28 | 1 | 0 | 24 |
| Methylcyanodiacetylene | CH3C5N | 89 | – | – | – | – | – | – | 1 | – | 28 | 1 | 0 | 24 |
| Cyanoacetyleneallene | H2CCCHC3N | 89 | – | – | – | – | – | – | 1 | – | 36 | 1 | 0 | 24 |
| 1-cyano-1,3-cyclopentadiene | c–C5H5CN | 91 | – | – | – | – | – | – | 1 | – | 34 | 1 | 0 | 20 |
| Cyanotriacetylene | HC7N | 99 | – | – | – | – | – | – | 1 | – | 34 | 1 | 0 | 24 |
| Indene | c–C9H8 | 116 | – | – | – | – | – | – | – | 44 | 0 | 0 | ||
| Cyanotetraacetylene | HC9N | 123 | – | – | – | – | – | 1 | – | 42 | 1 | 0 | 24 | |
| Cyanopentaacetylene | HC11N | 147 | – | – | – | – | – | 1 | – | 50 | 1 | 0 | 24 |
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