The research on the adsorption equilibria, kinetics, and increase in process temperature of the volatile organic compound (VOC) adsorption in porous materials ensures safe production, thereby reducing pro-duction costs and improving separation efficiency. Therefore, it is critical in predicting the entire adsorp-tion process based on minimal or no experimental input of the adsorbate and adsorbent. We discuss, in this review, the factors that affect the adsorption performance of VOCs in activated carbons, including the adsorption equilibrium, adsorption kinetics, and exotherm during adsorption. Subsequently, the existing prediction models are summarized and compared concerning the adsorption equilibrium, adsorption kinetics, and exothermic process of adsorption. We then propose a new prediction model based on inter-molecular interaction and provide an outlook toward the design and manipulation of efficient adsorbents for the VOC system.