Estimating Solid-Liquid Phase Change Enthalpies and Entropies

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This article discusses estimating solid-liquid phase change enthalpies and entropies.

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139 p.

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Chickos, James S.; Acree, William E. (William Eugene) & Liebman, Joel F. 1999.

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This article discusses estimating solid-liquid phase change enthalpies and entropies.

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139 p.

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Copyright 1999 American Institute of Physics. Journal of Physical and Chemical Reference Data 28(6), 1999. http://dx.doi.org/10.1063/1.556045

Abstract: A group additivity method based on molecular structure is described that can be used to estimate solid-liquid total phase change entropy (∆₀ᵀ(fus)S(tpce)) and enthalpy (∆₀ᵀ(fus)H(tpce)) of organic molecules. The estimation of these phase changes is described and numerous examples are provided to guide the user in evaluating these properties for a broad range of organic structures. A total of 1858 compounds were used in deriving the group values and these values are tested on a database of 260 additional compounds. The absolute average and relative errors between experimental and calculated values for these 1858 compounds are 9.9 J-mol⁻¹·K⁻¹ and 3.52 kJ·mol⁻¹, and 0.154 and 0.17 for ∆₀ᵀ(fus)S(tpce) and ∆₀ᵀ(fus)H(tpce), respectively. For the 260 test compounds, standard deviations of ± 13.0 J·mol⁻¹·K⁻¹ (∆₀ᵀ(fus)S(tpce)) and ±4.88 kJ mol⁻¹ (∆₀ᵀ(fus)H(tpce)) between experimental and calculated values were obtained. Estimations are provided for both databases. Fusion enthalpies for some additional compounds not included in the statistics are also included in the tabulation.

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  • Journal of Physical and Chemical Reference Data, 1999, College Park: American Institute of Physics, pp. 1535-1673

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  • Publication Title: Journal of Physical and Chemical Reference Data
  • Volume: 28
  • Issue: 6
  • Page Start: 1535
  • Page End: 1673
  • Peer Reviewed: Yes

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  • 1999

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  • March 22, 2013, 6:09 p.m.

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  • March 26, 2014, 2:12 p.m.

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Chickos, James S.; Acree, William E. (William Eugene) & Liebman, Joel F. Estimating Solid-Liquid Phase Change Enthalpies and Entropies, article, 1999; [College Park, Maryland]. (digital.library.unt.edu/ark:/67531/metadc152463/: accessed November 20, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.