Ester-oil molecular design datasets

Curated datasets for ester-oil property prediction and molecular generation. The package contains the original 610-compound property database with 17,761 observations; task-ready tables for flash point, dynamic viscosity, and dielectric constant; permitted PubChem and BRICS500 structure collections; and 13 original QSAR baseline checkpoints with historical metrics. Schemas and provenance records are included. The newer ester dataset and its associated model outputs are excluded. No contents from data_qsar/ or data_processing/fragmentation/from_160/ are included. Historical mixed training collections, latent arrays, generative checkpoints, and molecular-dynamics results are also excluded. Companion code: https://github.com/chenshuohang/ester-oil-design (currently a private repository). License: CC BY 4.0. Existing source-specific rights and attribution notices are retained in the package.