Table 2.
Functional groups present in filtered dataset. The filtered ThermoML dataset contained 246 distinct (molecule, temperature, pressure) conditions, spanning 45 unique compounds. The functional groups represented in these compounds (as identified by the program checkmol v0.545) is summarized here.
| Functional Group | Occurrences |
|---|---|
| 1,2-aminoalcohol | 4 |
| 1,2-diol | 3 |
| alkene | 3 |
| aromatic compound | 1 |
| carbonic acid diester | 2 |
| carboxylic acid ester | 4 |
| dialkyl ether | 7 |
| heterocyclic compound | 3 |
| ketone | 3 |
| lactone | 1 |
| primary alcohol | 19 |
| primary aliphatic amine (alkylamine) | 2 |
| primary amine | 2 |
| secondary alcohol | 4 |
| secondary aliphatic amine (dialkylamine) | 2 |
| secondary aliphatic/aromatic amine (alkylarylamine) | 1 |
| secondary amine | 3 |
| sulfone | 1 |
| sulfoxide | 1 |
| tertiary aliphatic amine (trialkylamine) | 3 |
| tertiary amine | 3 |