After a brief revision of the literature, this work develops a computer-aided molecular design procedure (GCMOLD), based on the Group Contribution Equation of State, GC-EOS. The selection of solvents, for CO2 capture in pre-combustion processes by GCMOLD, allows a systematic study of the effect of molecular functionality on solvent properties. For this problem, after the selection of a number of paraffinic and CO2-phylic groups for the synthesis of molecular structures, the GCMOLD program generates a list of solvents ranked by their solvent power. On this basis, the effect of paraffinic and polar structures on solvent power and solvent loss gives a rationale for optimum solvent selection. Finally, an innovative scheme of an absorption cycle with low energy consumption is proposed. (C) 2019 Elsevier B.V. All rights reserved.