PINK Project
Published December 11, 2024 | Version v1
Dataset Open

Boiling point (BP) dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis

Authors/Creators

Contributors

Description

A curated and enriched dataset for the boiling point (BP) in °C of small molecules, intended for in silico model development. The dataset originates from the US EPA EPI Suite, filtered according to Zang et al. (2017). https://doi.org/10.1021/acs.jcim.6b00625. The curated BP dataset comprises 5432 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node.

More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul

Files

BP.csv

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Additional details

Related works

Is published in
Publication: 10.1007/s11030-025-11196-5 (DOI)

Funding

European Commission
PINK - Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials 101137809

Software

Repository URL
https://enaloscloud.novamechanics.com/EnalosWebApps/titania/