Molecular volumes and densities of liquids and solids by molecular mechanics?estimation and analysis

A deep neural network model for packing density predictions and its application in the study of 1.5 million organic molecules

“…To test the accuracy of the MD density modeling protocol introduced in Sec. IIA, we compare its results against the experimentally known density values of 175 small organic molecules 54. This collection of compounds exhibits densities between 600 and 2000 kg m –3 .…”

Reliable and Versatile Model for the Density of Liquids Based on Additive Volume Increments

“…3 More approximate densities are obtained using semiempical methods based on three-dimensional (3D) van der Waals models, with ARE values ranging from 2.4% 24 to 3%. 32 The advantage of these methods stems from the very small number of fitting parameters involved and the insight provided into the molecular factors that determining the values actually observed for ρ. 24 Finally, QSPR methods prove to be the least reliable.…”

Improved Evaluation of Liquid Densities Using van der Waals Molecular Models

“…In the last 10 years, more general schemes have been put forward to estimate the densities of liquids on the basis of simple relationships involving easily computed molecular features (so-called descriptors). − They attempt to estimate ρ on the basis of a linear relationship: where α is a constant coefficient, V eff a volume easily derived from the molecular geometry, and Δρ an empirical correction to the density. This expression is introduced either on the basis of empirical considerations 7,8 or as the outcome of the quantitative structure−property relationships (QSPR) approach, whereby a systematic search for a correlation between ρ and selected descriptors is carried out …”