Documentation scienceplus.abes.fr version Bêta

À propos de : Predictive Correlation for Cp of Organic Solids Based on Elemental Composition        

AttributsValeurs
type
Is Part Of
Subject
Title
  • Predictive Correlation for Cp of Organic Solids Based on Elemental Composition
has manifestation of work
related by
Author
Abstract
  • A correlation for the constant pressure heat capacity (Cp) valid from 50 K to the fusion temperature for pureorganic solids is presented. The predictive correlation includes seven universal coefficients. The variables aretemperature and a parameter α, which possesses a value proportional to the number of atoms in a moleculedivided by molar mass. This parameter is shown to be more robust than molecular structure or composition as adescriptor for Cp. The training set comprises 72 organic solids with a wide range of molecular structures andelemental compositions including nitrogen-, oxygen-, and sulfur-substituted organic compounds. Solid−solidtransition regions were excluded from the data set. The average absolute deviation for the comparison test setincluding 93 additional compounds with 2080 specific heat capacity values is less than 0.06 J·K-1·g-1. Theprincipal applications for the correlation are estimation of heat capacities for large organic molecules, where dataare normally unavailable, and for poorly defined mixed organic solids such as asphaltenes where elemental analysisbut not molecular structures are available.
article type
is part of this journal



Alternative Linked Data Documents: ODE     Content Formats:       RDF       ODATA       Microdata