MolMeccano
Non-valent interactions semi-automatic parametrizer.
Heat of evaporation
MUE 0.32 kcal/mol
| T, K | Experimental, kcal/mol | Calculated, kcal/mol | |
|---|---|---|---|
| ethane | 184.52 | 3.52 | 3.45 |
| propane | 231.08 | 4.49 | 4.43 |
| isobutane | 298.15 | 4.57 | 4.51 |
| neopentane | 282.61 | 5.43 | 5.39 |
| cyclopentane | 298.15 | 6.81 | 6.39 |
| isopentane | 298.15 | 5.88 | 5.71 |
| pentane | 298.15 | 6.31 | 6.23 |
| C6H6 | 298.15 | 8.09 | 7.89 |
| toluene | 298.15 | 9.09 | 9.11 |
| MeCCH | 250 | 5.5 | 5.15 |
| trans-2-butene | 298.15 | 5.15 | 4.98 |
| 2-butyne | 298.15 | 6.38 | 6.16 |
| OMe2 | 248.55 | 5.14 | 4.92 |
| 1,4-dioxane | 298.15 | 9.24 | 9.78 |
| 1,3-dioxolane | 298.15 | 8.5 | 8.48 |
| THF | 298.15 | 7.77 | 7.33 |
| acetone | 298.15 | 7.47 | 7.38 |
| acetaldehyde | 298.15 | 6.24 | 5.96 |
| pyruvaldehyde | 298.15 | 9.1 | 9.56 |
| furan | 298.15 | 6.56 | 6.51 |
| isoxazole | 298.15 | 8.71 | 8.63 |
| oxazole | 298.15 | 7.77 | 7.64 |
| nitroethane | 298.15 | 9.94 | 10.70 |
| MeCN | 298.15 | 7.98 | 7.91 |
| pyridine | 298.15 | 9.59 | 8.92 |
| pyridazine | 298.15 | 12.8 | 11.86 |
| pyrimidine | 298.15 | 9.8 | 9.58 |
| pyrazine | 334.15 | 9.68 | 8.96 |
| 2-methyltetrazole | 298.15 | 11.2 | 11.81 |
| 3-methylPyridazine | 298.15 | 11.9 | 12.77 |
| 4-methylPyrimidine | 298.15 | 10.6 | 10.89 |
| methylPyrazine | 298.15 | 10.4 | 10.69 |
| aniline | 298.15 | 12.6 | 11.63 |
| NMe3 | 276.02 | 5.48 | 5.64 |
| dimethylamine | 280.03 | 6.33 | 6.22 |
| methylamine | 266.85 | 6.17 | 6.57 |
| aziridine | 298.15 | 8.09 | 8.19 |
| vazetidine | 298.15 | 8.17 | 8.99 |
| pyrrolidine | 298.15 | 8.95 | 9.02 |
| methanol | 298.15 | 9.0 | 9.21 |
| formamide | 298.15 | 14.7 | 14.99 |
| acetamide | 494.3 | 13.4 | 13.06 |
| DMF | 298.15 | 11.2 | 10.28 |