Open Journal of Physical Chemistry, 2021, 11, 13-53 https://www.scirp.org/journal/ojpc ISSN Online: 2162-1977 ISSN Print: 2162-1969 DOI: 10.4236/ojpc.2021.112002 Mar. 25, 2021 13 Open Journal of Physical Chemistry Heat Capacity and Bond Dissociation Energy Calculations of Some Fluorinated Ethanol’s and its Radicals: CH 3−x CH 2 F x OH, CH 3 CH 2−x F x OH Hebah M. Abdel-Wahab, Joseph W. Bozzelli Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, New Jersey, USA Abstract Structures and thermochemical properties of these species were determined by the gaussian M-062x/6-31 + g (d, p) calculation enthalpies of formation for 19 fluorinated ethanol and some radicals were calculated with a popular Ab initio and density functional theory methods: The gaussian M-062x/6-31 + g (d, p) via several series of isodesmic reactions. Entropies (S298˚K in Cal∙Mol −1 K −1 ) were estimated using the M-062x/6-31 + g (d, p) computed frequencies and geometries. Contributions of entropy, S298˚K, and heat ca- pacities, Cp(T) due to vibration, translation, and external rotation of the mo- lecules were calculated based on the vibration frequencies and structures ob- tained from the M-062x/6-31 + g (d, p) Density Functional Method. Potential barriers are calculated using M-062x/6-31 + g (d, p) density functional me- thod and are used to calculate rotor contributions to entropy and heat capac- ity using integration over energy levels of rotational potential. Rotational bar- riers were determined and hindered internal rotational contributions for S298˚ - 1500˚K, and Cp (T) were calculated using the rigid rotor harmonic oscillator approximation, with direct integration over energy levels of the intramolecular rotation potential energy curves. Thermochemical properties of fluorinated alcohols are needed for understanding their stability and reac- tions in the environment and in thermal processes. Keywords Thermo-Chemistry, Enthalpy, Fluorinated Ethanol’s, Thermochemical Properties 1. Introduction Fluorinated hydrocarbons are used as refrigerants, in polymers, heat exchange fluids, and as solvents. They are present in the atmosphere, lithosphere, and hy- How to cite this paper: Abdel-Wahab, H.M. and Bozzelli, J.W. (2021) Heat Ca- pacity and Bond Dissociation Energy Cal- culations of Some Fluorinated Ethanol’s and its Radicals: CH 3−x CH 2 F x OH, CH 3 CH 2−x F x OH. Open Journal of Physical Chemistry, 11, 13-53. https://doi.org/10.4236/ojpc.2021.112002 Received: October 26, 2020 Accepted: March 22, 2021 Published: March 25, 2021 Copyright © 2021 by author(s) and Scientific Research Publishing Inc. This work is licensed under the Creative Commons Attribution International License (CC BY 4.0). http://creativecommons.org/licenses/by/4.0/ Open Access