SMILES and physicochemical parameters - pinene, decane, toluene oxidation products

Published: 30 April 2021| Version 2 | DOI: 10.17632/3rgvkf7c9n.2


This dataset includes 182,127 SMILES strings generated by 5 generations of oxidation using the GECKO-A model for alpha-pinene, decane, and toluene under typical continental atmospheric conditions. For each compound, physicochemical parameters (vapor pressure, Henry's law constant, and gas phase reaction rate constant with the hydroxyl radical) are estimated using several structure-activity relationships. Compounds are flagged according to in which oxidation systems they exceed a threshold of 0.1% of total modeled mass of their given molecular formula. Descriptions of this dataset and the parameter estimation are provided in Isaacman-VanWertz and Aumont, "Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters", Atmospheric Chemistry and Physics. The subset of compounds 38,594 compounds used in the core analyses of that work are also flagged.



Virginia Polytechnic Institute and State University


Atmospheric Chemistry, Reaction Rate, Oxidation of Hydrocarbons, Vapor-Liquid Equilibrium