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Volatility describes the tendency for a compound to partition into the gas phase and volatile metabolites facilitate unique biological interactions which have an influence on Earth's atmospheric physics and chemistry. Estimating which metabolites may be volatile is difficult, especially for those which do not have measured vapor pressures. Volcalc is a newly developed vapor pressure estimation tool which utilizes the SIMPOL.1 method, allowing users to rapidly identify plausible volatile metabolites within the Kyoto Encyclopedia for Genes and Genomes (KEGG) database. Here, we estimate the volatiles of all KEGG metabolites and associate them with KEGG reactions, enzymes, orthologs (KOs) and whole genomes within the KEGG database. This information may be used to identify which genes or species may be linked to particular forms of volatile metabolism, for the purpose hypothesis generation and integration into additional bioinformatics pipelines. This data is listed as a compliment to the publication "Automating methods for estimating metabolite volatility". The column "Paper" indicates whether the listed species is one from the subset analyzed within the data for Figure 3.For inquiries regarding the contents of this dataset, please contact the Corresponding Author listed in the README.txt file. Administrative inquiries (e.g., removal requests, trouble downloading, etc.) can be directed to data-management@arizona.edu