Relationships between crystal structures and thermodynamic properties of phenylbutazone solvates

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Abstract
The relationships between the crystal structures and the thermodynamic properties of six phenylbutazone solvates were studied. From the crystal structures the free volume available to the solvent molecules, Vasm, the packing density of the solvent in the solvate channels, Kchan, and the lattice energy of each solvate, Elattice, were calculated and the intermolecular interactions in the solvates were identified. From the measured equilibrium vapor pressure of the solvent above each solvate and above each liquid solvent, the standard free energy, ΔG des, enthalpy, ΔH des, and entropy, ΔS des, of desolvation of each solvate were calculated. Linear correlations between Kchan and ΔS des, between Elattice and ΔH des, and between Vasm and both ΔS des and ΔH des suggest that similar crystal structures afford smooth monotonic variations in intermolecular interaction energies.

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