Modeling of thermodynamics of substituted toluene derivatives and benzylic radicals via group additivity-Reference-Cited by-同舟云学术

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Modeling of thermodynamics of substituted toluene derivatives and benzylic radicals via group additivity

Published:2018-07-10 Issue:10 Volume:64 Page:3649-3661
ISSN:0001-1541
Container-title:AIChE Journal
language:en
Short-container-title:AIChE J

Author:

Ince Alper¹,Carstensen Hans-Heinrich¹^ORCID,Sabbe Maarten¹,Reyniers Marie-Françoise¹,Marin Guy B.¹

Affiliation:

1. Laboratory for Chemical Technology; Ghent University; Technologiepark 914, 9052 Ghent Belgium

Funder

EU Seventh Framework Programme

SBO project “Bioleum”

Hercules Foundation

Ghent University

Publisher

Wiley

Subject

General Chemical Engineering,Environmental Engineering,Biotechnology

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/aic.16350/fullpdf

Reference28 articles.

1. Group additive values for the gas phase standard enthalpy of formation of hydrocarbons and hydrocarbon radicals;Sabbe;J Phys Chem A.,2005

2. First principles based group additive values for the gas phase standard entropy and heat capacity of hydrocarbons and hydrocarbon radicals;Sabbe;J Phys Chem A.,2008

3. Modeling the gas-phase thermochemistry of organosulfur compounds;Vandeputte;Chemistry,2011

4. Group additive values for the gas-phase standard enthalpy of formation, entropy and heat capacity of oxygenates;Paraskevas;Chemistry,2013

5. First-principles based group additivity values for thermochemical properties of substituted aromatic compounds;Ince;AIChE J.,2015

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3. Learning Molecular Representations for Thermochemistry Prediction of Cyclic Hydrocarbons and Oxygenates;The Journal of Physical Chemistry A;2021-06-03

4. Accurate Thermochemistry of Complex Lignin Structures via Density Functional Theory, Group Additivity, and Machine Learning;ACS Sustainable Chemistry & Engineering;2021-02-15

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