Table 1.
Molecule | Density from literature | Density from atomistic simulation | Obtained density | log P from literature | Obtained log P |
---|---|---|---|---|---|
Geranic Acid | 97045 | 987.36 (0.17) | 955.06 (0.12) | 3.7045 | 3.56 (0.07) |
Geraniol | 88944 | 864.09 (0.06) | 870.8 (0.08) | 3.5644 | 3.00 (0.09) |
Isopropyl Palmitate |
85246 | 884.74 (0.07) | 857.91 (0.17) | 8.1646 | 10.94 (0.10) |
Monoolein | 97047 | 946.29 (0.26) | 964.65 (0.09) | 6.4047 | 8.88 (0.10) |
Limonene | 84148 | 844.05 (0.07) | 859.56 (0.06) | 4.5748 | 5.75 (0.09) |
N-Octyl pyrrolidone | 92049 | 917.57 (0.07) | 940.39 (0.71) | 3.3349 | 3.65 (0.09) |