Surfactant Characterization Dataset from the EIC Transition Project "PureSurf"

This dataset compiles physicochemical properties, structural information (including SMILES), and selected application-relevant performance metrics for a total of 112 novel surface-active compounds. The collection spans amine oxides, betaines, sulfonates, sulfates, quaternary ammonium compounds, and (pseudo)amino acid–based zwitterionic surfactants. It is intended to support structure–property relationship development, formulation screening/development, method benchmarking, and computational modeling (e.g., QSAR/QSPR and machine learning). The dataset was generated during the EIC Transition project PureSurf and represents the state of the collection, at the project’s conclusion, excluding dedicated (eco)toxicty, biodegradation and formulation datasets. This work has received funding from the European Union’s EIC Transition programme under grant agreement No. 101058142. The views and opinions expressed are those of the authors only and do not necessarily reflect those of the European Union or the European Innovation Council and SMEs Executive Agency (EISMEA). Neither the European Union nor EISMEA can be held responsible for them.