In this work we have investigated the formation of a surface vacancy defect on morphologically dominant crystal facets of ibuprofen, for a set of 10 different solvents. This study enables a general approach of recovering thermodynamic information on the removal of a surface molecule, which provides a measure of the face and solvent specific tendency of roughening during crystallization, yielding information on the ease of crystallization and shape anisotropy. In particular, we reveal how assessing the correlation between the work associated with the formation of a surface vacancy with the solvent residence time at the crystal surface, is indicative of the rate-determining step in the process of growth and dissolution at the specific crystal facets. The protocol of calculating W , outlined here, can be easily implemented within the context of a general procedure for large scale virtual solvent screening for the rational design of crystallization processes.