5 datasets found
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Federal
A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants
U.S. Environmental Protection Agency —
The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid... -
Federal
pKa Data-driven Insights to Multiple Linear Regression Hydrolysis QSARs: Applicability to Perfluorinated Alkyl Esters
U.S. Environmental Protection Agency —
Limited data is available for physicochemical properties and environmental fate parameters of PFAS chemicals, which are widely distributed in the environment and... -
Federal
Hydrolysis Rate Data and Activation Energy Values (Supporting Information for doi 10.1021/acs.est.6b05412)
U.S. Environmental Protection Agency —
This dataset consists of rate constants, half-lives and activation energy values for hydrolysis of organic chemicals compiled from journal publications and regulatory... -
Federal
Computational Chemistry Data for "Synthesis and Hydrolysis of Atmospherically Relevant Monoterpene-Derived Organic Nitrates": 02-12-2021 and 03-01-2021
U.S. Environmental Protection Agency —
The data describe density functional theory (DFT) calculations of the pH dependent reaction barriers for the hydrolysis of four different monoterpene nitrates. These... -
Federal
Vapor-pressure pathways initiate but hydrolysis products dominate the aerosol estimated from organic nitrates
U.S. Environmental Protection Agency —
The data includes (1) one zip file of CMAQ code used for simulations in the manuscript and (2) a link to field data (total alkyl nitrates) used for evaluation. See...
5 datasets found