Table 5.
Parametrization of L-J parameters using experimental liquid densities and heats of vaporization as target data. The abreviations “exp” and “calc” respectively stand for “experimental” and “calculated”. For the calculated properties, data are presented using both the initial (“init”) and optimized (“opt”) parameters. Densities (ρ) are in g/ml, molecular volumes (V) are in Å3 and heats of vaporization (ΔvapH) are in kcal/mol.
| Model compound | new atom types | ρ(exp) | V(exp) | V(calc) | deviation | ΔvapH (exp) | ΔvapH (calc) | deviation |
|---|---|---|---|---|---|---|---|---|
| 2-butyne | CG1T1 | 0.6910 | 130.0 | 131.2 | 1.0% | 6.38 | 6.42 | 0.6% |
| acetonitrile | CG1N1, NG1T1 | 0.7860 | 86.7 | 87.6 | 1.0% | 8.10 | 8.10 | 0.0% |
| 3-cyanopyridine | CG1N1, NG1T1 | 10.76 | 12.25 | 13.9% | ||||
| acetaldehyde | CG2O4 | 0.788 | 92.8 | 93.6 | 0.8% | 6.60 | 6.39 | −3.1% |
| acetone | CG2O5, OG2D3 | 0.791 | 121.9 | 124.4 | 2.1% | 7.48 | 7.32 | −2.1% |
| furan | CG2R51 | 0.936 | 120.8 | 131.5 | 8.8% | 6.74 | 5.61 | −16.7% |
| pyrrole | CG2R51 | 0.967 | 115.2 | 117.4 | 1.9% | 10.16 | 9.63 | −5.2% |
| thiophene | CG2R51 | 1.051 | 132.9 | 131.1 | −1.4% | 8.27 | 8.43 | 1.9% |
| imidazole | CG2R51, CG2R53 | 0.937 | 120.6 | 116.8 | −3.2% | |||
| 4-methylimidazole | CG2R51, CG2R53 | 0.938 | 145.3 | 144.8 | −0.3% | |||
| oxazole | CG2R51, CG2R53 | 1.05 | 109.2 | 103.9 | −4.8% | 7.77 | 9.90 | 27.4% |
| thiazole | CG2R51, CG2R53 | 1.2 | 117.8 | 114.8 | −2.6% | 9.49 | 10.65 | 12.2% |
| pryrazole | CG2R51, CG2R52 | 0.952 | 118.7 | 116.6 | −1.8% | |||
| isoxazole | CG2R51, CG2R52 | 1.078 | 106.4 | 108.1 | 1.6% | 8.72 | 10.64 | 22.0% |
| 2-pyrazoline | CG2R52 | 1.04 | 111.9 | 110.6 | −1.2% | |||
| 1,2,3-triazole | CG2R51 | 1.192 | 96.2 | 89.3 | −7.2% | |||
| benzothiazole | CG2R53 | 1.238 | 181.3 | 176.2 | −2.8% | 14.03 | 16.60 | 18.4% |
| pyrimidine | CG2R64, NG2R62 | 1.016 | 130.9 | 128.8 | −1.6% | 11.90 | 12.21 | 2.6% |
| pyridine | NG2R60 | 0.978 | 134.3 | 132.5 | −1.3% | 9.60 | 10.03 | 4.5% |
| hydrazine | NG3N1 | 1.0036 | 53.0 | 53.1 | 0.2% | 10.68 | 10.60 | −0.7% |
| 1,4-dioxane | OG3C61 | 1.034 | 141.5 | 143.9 | 1.7% | 9.23 | 9.61 | 4.2% |
| 1,3-dioxane | OG3C61 | 1.0286 | 142.2 | 143.6 | 1.0% | 9.35 | 10.04 | 7.4% |
| chlorobenzene | CLGR1 | 1.106 | 169.0 | 168.0 | −0.6% | 9.80 | 9.93 | 1.3% |
| bromobenzene | BRGR1 | 1.491 | 174.9 | 174.5 | −0.2% | 10.64 | 10.71 | 0.7% |
| iodobenzene | IGR1 | 1.823 | 185.8 | 183.5 | −1.3% | 11.69 | 11.54 | −1.2% |
| chloroethane | CLGA1 | 0.9214 | 116.3 | 116.6 | 0.3% | 6.64 | 6.63 | −0.2% |
| 1,1-dichloroethane | CLGA1 | 1.1757 | 139.8 | 139.1 | −0.5% | 7.31 | 7.31 | −0.1% |
| 1,1,1-trichloroethane | CLGA3 | 1.339 | 165.4 | 162.6 | −1.7% | 7.77 | 7.71 | −0.8% |
| bromoethane | BRGA1 | 1.4604 | 123.9 | 121.1 | −2.3% | 6.60 | 6.74 | 2.2% |
| 1,1-dibromoethane | BRGA2 | 2.0555 | 151.8 | 149.2 | −1.7% | 9.46 | 9.71 | 2.6% |