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

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.本数据集包含182127条简化分子线性输入规范（SMILES）字符串，这些字符串是利用GECKO-A模型，针对α-蒎烯、癸烷与甲苯在典型大陆大气条件下开展5代氧化过程所生成的。针对每种化合物，本数据集通过多种构效关系（structure-activity relationships）估算了其多项理化参数，涵盖蒸气压、亨利定律常数以及与羟基自由基的气相反应速率常数。研究人员将根据化合物在各氧化体系中是否超过对应分子式总模拟质量0.1%的阈值，对其进行标记。本数据集及参数估算方法的相关说明已发表于Isaacman-VanWertz与Aumont合著的论文《有机分子结构对大气相关理化参数估算的影响》，刊载于期刊《Atmospheric Chemistry and Physics》（大气化学与物理）。该研究核心分析环节所使用的38594种化合物子集，同样被予以标记。