The solubility of a series of cyclohexanone formaldehyde resins (including cyclohexanone, formaldehyde resin (CFR), acetylated CFR and complete oxime of CFR) in a variety of solvents (tetrachloromethane, alcohol, toluene and ethyl ether) were studied by means of Monte Carlo approach; the free energies of mixing were estimated, which indicated results being consistent with the experimental fact. Independent cohesive energy densities (CEDs) of CFRs were computed by molecular dynamics (MD) simulation, from which we obtained the solubility parameters of CFR, acetylated CFR and complete oxime of CFR as follows, 19.45(0.22), 17.30(0.11) and 21.41(0.27) MPa1/2. Compatibility of CFRs with a dinner acid-based polyamide (D1007E [Xiaodong Fan, Yulin Deng, John Waterhouse, Peter Pfromm. J Appl Polym Sci 1998;68:305-14.]) was estimated from the CEDs; the calculation results indicated that these three CFRs were compatible with D1007E. In addition, the interactions between coating layers (pure D1007E, D1007E with CFR, D1007E with acetylated CFR and D1007E with complete oxime of CFR, molar ratio 3: 1) and a polystyrene substrate layer were investigated, in an effort to identify the effect of CFRs in plastic printing application. All the results of this work confirmed that molecular simulation techniques can be used as a tool for investigating the properties and applications of CFRs. (c) 2006 Elsevier Ltd. All rights reserved.