For pressure, one limit was detected to extrapolate at lower or upper values, defined as the ± 20% of the pressure within the training dataset. The interpolation pressure results had the worst performance, but this is not significantly important since the dataset for training has a wide pressure distribution. The most important factor found in this work is when the model is used with new molecules. New HBA molecules with high similarity with the molecules within the dataset should be estimated with low errors compared to those with less similarity. A specific correlation between the Tanimoto indicator and the HBD molecules was not found. For this reason, the model is recommended to be used only with the HBD molecules present in the dataset. The molar ratio of the HBD influence of the model could not be determined since the values tested were affected mainly by the pressure factor. Therefore, the model must be used only in the range of molar ratios presented in the training set.