Calculation of the crystal densities of molecular salts and hydrates using additive volumes for charged groups

摘要

Standard group volumes which can be used to estimate the crystal densities of molecular salts and hydrates are reported, as a complement to values derived recently for the functional groups of neutral organic compounds. These new parameters were derived from a least-squares fit of cell volumes for a set of 1132 ionic molecular crystals from the Cambridge Structural Database. Their values point to the unusual overlap between monovalent O atoms and neighbouring H atoms. Using the new group volumes presently obtained, the crystal densities of the salts are predicted with an average error of <2.5%, while previous atom-based schemes yield average errors of >3%. To illustrate the possible application of the present database, the problem of designing environmentally friendly propellants is addressed. [References: 15]