A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition) and logBB (log (cblood/cbrain)) is presented....

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Bibliographic Details
Main Author: Rudolf Naef
Format: Article
Language:English
Published: MDPI AG 2015-10-01
Series:Molecules
Subjects:
heat of combustion, heat of formation, LogP, LogS, molar refractivity, molecular polarizability, toxicity, LogBB, group-additivity method
Online Access:http://www.mdpi.com/1420-3049/20/10/18279

Internet

http://www.mdpi.com/1420-3049/20/10/18279

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