Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data

Determination of molar enthalpy of sublimation in case of orotic acid as obtained from... Chemical Physics Letters 695 (2018) 107–111 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data Ilya I. Marochkin , Ekaterina P. Altova, Norbert S. Chilingarov, Anna L. Vilkova, Igor F. Shishkov Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation article i nfo abstract Article history: Saturated vapor pressure, ln(p/Pa)=(21316 ± 511)/(T/K)+(41.64 ± 0.11), and enthalpy of sublimation of Received 11 December 2017 orotic acid, D H ðT Þ = 177 ± 4 kJ/mol, were determined by means of Knudsen effusion mass spectrom- sub m In final form 5 February 2018 etry in the temperature range of 423493 K. The computational approaches supported the experimental Available online 6 February 2018 results reported. The theoretical estimation of the gas-phase enthalpy of formation for orotic acid was done with different working reactions used. Keywords: 2018 Elsevier B.V. All rights reserved. Enthalpy of sublimation Knudsen effusion mass spectrometry Group contribution model Electrostatic potential model Enthalpy of formation 1. Introduction The thermochemical characteristic of orotic acid, such as exper- imental values of enthalpies of sublimation and formation, are http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemical Physics Letters Elsevier

Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data

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Publisher
Elsevier
Copyright
Copyright © 2018 Elsevier B.V.
ISSN
0009-2614
eISSN
1873-4448
D.O.I.
10.1016/j.cplett.2018.02.008
Publisher site
See Article on Publisher Site

Abstract

Chemical Physics Letters 695 (2018) 107–111 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Determination of molar enthalpy of sublimation in case of orotic acid as obtained from experimental and computational data Ilya I. Marochkin , Ekaterina P. Altova, Norbert S. Chilingarov, Anna L. Vilkova, Igor F. Shishkov Department of Chemistry, M.V. Lomonosov Moscow State University, 119991 Moscow, Russian Federation article i nfo abstract Article history: Saturated vapor pressure, ln(p/Pa)=(21316 ± 511)/(T/K)+(41.64 ± 0.11), and enthalpy of sublimation of Received 11 December 2017 orotic acid, D H ðT Þ = 177 ± 4 kJ/mol, were determined by means of Knudsen effusion mass spectrom- sub m In final form 5 February 2018 etry in the temperature range of 423493 K. The computational approaches supported the experimental Available online 6 February 2018 results reported. The theoretical estimation of the gas-phase enthalpy of formation for orotic acid was done with different working reactions used. Keywords: 2018 Elsevier B.V. All rights reserved. Enthalpy of sublimation Knudsen effusion mass spectrometry Group contribution model Electrostatic potential model Enthalpy of formation 1. Introduction The thermochemical characteristic of orotic acid, such as exper- imental values of enthalpies of sublimation and formation, are

Journal

Chemical Physics LettersElsevier

Published: Mar 1, 2018

References

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