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    • A Multiple Linear Regression Approach to the Estimation of Carboxylic Acid Ester and Lactone Alkaline Hydrolysis Rate Constants

    Metadata Updated: July 24, 2023

    The dataset contains identifying information (name, SMILES string), measured hydrolysis rate constants, and calculated molecular descriptors for 223 carboxylic acid esters and 108 lactones. The descriptors include pKa values, charge (and electronegativity), charge density (by Hückel analysis), and steric parameters (both topological and geometrical).

    This dataset is associated with the following publication: Lazare, J., C. Stevens, and E. Weber. A multiple linear regression approach to the estimation of carboxylic acid ester and lactone alkaline hydrolysis rate constants. SAR AND QSAR IN ENVIRONMENTAL RESEARCH. Taylor & Francis, Inc., Philadelphia, PA, USA, 34(3): 183-210, (2023).

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    References

    https://doi.org/10.1080/1062936x.2023.2188608

    Dates

    Metadata Created Date July 24, 2023
    Metadata Updated Date July 24, 2023

    Metadata Source

    Harvested from EPA ScienceHub

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date July 24, 2023
    Metadata Updated Date July 24, 2023
    Publisher U.S. EPA Office of Research and Development (ORD)
    Maintainer
    Identifier https://doi.org/10.23719/1528417
    Data Last Modified 2023-03-28
    Public Access Level public
    Bureau Code 020:00
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Harvest Object Id d6ba7dd1-2a8d-47f0-baef-cda49aa770a5
    Harvest Source Id 04b59eaf-ae53-4066-93db-80f2ed0df446
    Harvest Source Title EPA ScienceHub
    License https://pasteur.epa.gov/license/sciencehub-license.html
    Program Code 020:000
    Publisher Hierarchy U.S. Government > U.S. Environmental Protection Agency > U.S. EPA Office of Research and Development (ORD)
    Related Documents https://doi.org/10.1080/1062936x.2023.2188608
    Source Datajson Identifier True
    Source Hash 7bf50e65b8028a6bd9ede244fbb550eff74767f1
    Source Schema Version 1.1

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