MolMeccano
Non-valent interactions semi-automatic parametrizer.
Density
MUE 0.016 g/cm3
| T, K | Experimental, g/cm3 | Calculated, g/cm3 | |
|---|---|---|---|
| ethane | 184.52 | 0.546 | 0.544 |
| propane | 231.08 | 0.581 | 0.577 |
| isobutane | 298.15 | 0.550 | 0.537 |
| neopentane | 282.61 | 0.601 | 0.601 |
| cyclopentane | 298.15 | 0.744 | 0.712 |
| isopentane | 298.15 | 0.614 | 0.594 |
| pentane | 298.15 | 0.621 | 0.610 |
| C6H6 | 298.15 | 0.874 | 0.877 |
| toluene | 298.15 | 0.862 | 0.865 |
| MeCCH | 250.0 | 0.674 | 0.654 |
| trans-2-butene | 298.15 | 0.598 | 0.579 |
| OMe2 | 248.55 | 0.735 | 0.716 |
| 1,4-dioxane | 298.15 | 1.028 | 1.009 |
| 1,3-dioxolane | 298.15 | 1.06 | 1.031 |
| THF | 298.15 | 0.884 | 0.852 |
| acetone | 298.15 | 0.784 | 0.764 |
| acetaldehyde | 298.15 | 0.772 | 0.726 |
| furan | 298.15 | 0.931 | 0.947 |
| isoxazole | 298.15 | 1.07 | 1.088 |
| oxazole | 298.15 | 1.08 | 1.074 |
| nitroethane | 298.15 | 1.04 | 1.023 |
| MeCN | 298.15 | 0.776 | 0.739 |
| pyridine | 298.15 | 0.977 | 0.963 |
| pyridazine | 298.15 | 1.103 | 1.084 |
| pyrimidine | 298.15 | 1.079 | 1.058 |
| pyrazine | 334.15 | 1.031 | 1.006 |
| 3-methylPyridazine | 298.15 | 1.031 | 1.032 |
| NMe3 | 276.02 | 0.653 | 0.658 |
| dimethylamine | 280.03 | 0.671 | 0.675 |
| vazetidine | 298.15 | 0.841 | 0.837 |
| pyrrolidine | 298.15 | 0.854 | 0.851 |
| methanol | 298.15 | 0.786 | 0.756 |
| formamide | 298.15 | 1.129 | 1.122 |