Experimental and Computational Thermochemical Study of the Three Monoiodophenol Isomers

This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Abstract  The sublimation enthalpy provides a measure of molecular interactions in the solid phase. Practical applications involving sublimation enthalpies include the estimation of the crystal lattice energy of molecular crystals, estimation of the enthalpy of solvation of crystalline organic compounds, and prediction of the environmental fate and vapor pressures of solid compounds. Recently an extensive compilation of phase change enthalpies, including sublimation enthalpies of pure organic and organometallic compounds, was published [1]. This collection of sublimation enthalpies for 1269 compounds at the standard temperature of 298.15 K was used in this study for the development of a predictive model. The compounds in the collection are composed of carbon, hydrogen, nitrogen, oxygen, phosphorous, sulfur, fluorine, chlorine, bromine, and iodine. This paper presents a reliable group contribution model for the estimation of the sublimation enthalpies of organic compounds. The group contribution model developed is able to predict the standard molar enthalpies of sublimation to within an average absolute relative deviation of 6.4%, which is of sufficient accuracy for many practical applications.

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A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

Gharagheizi

Ilani-Kashkouli

Acree

et al. 2013

Fluid Phase Equilibria

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Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers

Ferreira

Silva

2013

The Journal of Chemical Thermodynamics

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Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions

Almeida

Monte

2013

The Journal of Chemical Thermodynamics

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Experimental and Computational Thermochemical Study of the Three Monoiodophenol Isomers

Cited by 11 publications

References 65 publications

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

A group contribution model for determining the sublimation enthalpy of organic compounds at the standard reference temperature of 298K

Experimental and computational study of the thermochemistry of the three iodonitrobenzene isomers

Crystalline and liquid vapour pressures of the four p-monohalophenols: A thermodynamic study of their phase transitions

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