Despite the development of horizontal well and hydraulic fracturing technologies, natural depletion is limited in low productivity, and thereby considerable hydrocarbon remains in low permeable shale reservoirs. Recent researches proved that the deployment of CO2 huff-puff process could extract the remained hydrocarbon. They quantified various mechanisms behind the process and proposed the potential for CO(2 )sequestration in the shale formation. However, thorough understanding of fluid transport in the CO2 huff-n-puff process has not been completed due to complexity in tight shale formations. They had a lack to analyze potential factors affecting fluid flow in the system of oil/CO2/brine/shale formation: 1) aqueous solubility; 2) molecular diffusion in aqueous and oleic phases; and 3) geochemistry. Therefore, this study diagnoses the potential factors affecting fluid flow during CO2 huff-n-puff process in the shale oil reservoirs. Then, their effects are quantified by analyzing shale oil recovery and CO2 storage capacity. Since a fraction of injected CO2 dissolves in water and oil during the CO2 huff-n-puff process, transportability is acquired by molecular diffusion in aqueous and oleic phases. In addition, dissolution of CO2 changes the pH of in-situ brine, which is a sensitive factor in geochemistry, and thereby would change physical properties of formation. Implementing these mechanisms, this study simulates the CO2 huff-n-puff process in shale oil reservoirs. It is observed that effects of aqueous solubility and geochemistry decrease oil production by 3.2% and 6%, respectively. Approximately, up to 9.5% of CO2 to be injected is sequestrated in depleted shale formation via solubility mechanism. Molecular diffusion in oleic phase increases the oil production by 2%, but that in aqueous phase is negligible. For the accurate estimation of oil production and CO2 storage capacity in the simulation of CO2 huff-n-puff process for shale oil reservoir, the comprehensive model should consider potential factors such as aqueous solubility, molecular diffusion, and geochemical reactions. Because the potential factors have been neglected in the works of other types of shale reservoirs, the proposed approaches expect to expand our understanding in the CO2 injection to tight and shale gas/oil reservoirs.