Thermodynamic Description

The purpose of JThermodynamicsCloud is to calculate the temperature dependent thermodynamics through 2D graphical descriptions of the molecule. The representation of the temperature dependent thermodynamics is based on the tables (in the appendix) within Benson's book. The description contains the following information:

• Standard Enthalpy at 293K

• Standard Entropy at 293K

• A set of heat capacities at selected temperatures, these typically at 300K, 400K, 500K, 600K, 800K, 1000K and 1500K.

Each of these quantities are represented as ParameterValues (See Section Parameter Values ) with the value, the uncertainty and the specification of the parameter. The thermodynamic corrections of the group additivity method consists of this specification (or a subset if applicable). The result of the calculation is also given in this form. 

There are other representations of temperature dependent thermodynamics, the most common being the NASA polynomials (which is often the input to chemical kinetic software). However, this representation, meaning the Benson representation, can easily be transformed into NASA polynomials.