Evaporation of a liquid droplet resting on a heated substrate is a complex free-surface advection-diffusion problem, in which the main driving force of the evaporation is the vapor concentration gradient across the droplet surface. Given the uncertainty associated with the diffusion coefficient of the vapor in the atmosphere during space evaporation experiments due to the environmental conditions, a simple and accurate determination of its value is of paramount importance for a better understanding of the evaporation process. Here we present a novel approach combining numerical simulations and experimental results to address this issue. Specifically, we construct a continuous function of output using a Kriging-based response surface method, which allows to use the numerical results as a black-box with a limited number of inputs and outputs. Relevant values of the diffusion coefficient can then be determined by solving an inverse problem which is based on accessible experimental data and the proposed response surface. In addition, on the basis of our numerical simulation results, we revisit a widely used formula for the prediction of the evaporation rate in the literature and propose a refined expression for the droplets evaporating on a heated substrate.