In this study, a 3-D computational fluid dynamics model was developed for investigating the thermal behavior of lithium ion batteries under natural convection. The model solves the complete flow field around the battery as well as conduction inside the battery using the well-known heat generation model of Bernardi et al. (1985). The model is thermally fully predictive so it requires only electrical performance parameters of the battery to calculate its temperature during discharging. Using the model, detailed investigation of the effects of the variation of the macro-scale thermophysical properties and the entropic term of the heat generation model was carried out. Results show that specific heat is a critical property that has a significant impact on the simulation results whereas thermal conductivity has relatively minor importance. Moreover, the experimental data can be successfully predicted without taking the entropic term into account in the calculation of the heat generation. The difference between the experimental and predicted battery surface temperature was less than 3 degrees C for all discharge rates and regardless of the usage history of the battery. The developed model has the potential to be used for the investigation of the thermal behavior of Li-Ion batteries in different packaging configurations under natural and forced convection. (C) 2017 Elsevier Ltd. All rights reserved.