This allows the estimation, through the use of Benson rules, of the standard thermodynamic
values needed by combustion calculations from the 2-D molecular structure. The Benson rules
used for each molecule are shown in a table and the entering of corrections
is allowed. The benson calculation of the entropy, enthalpy and heat capacities at given temperatures
can be converted to the standard NASA polynomial form for use in combustion calculations.
- Root name Entering the root name (through the button) selects the molecule structure in SDF format
in the mol/molsdf of the user directory. The name should not have the .sdf suffix.
- Read SDF File This reads in the molecular structure information and forms the set of tabs, one for
each molecule, of the benson estimations. In a pop-up window, the molecules with 'unknown' atom types is shown. An unknown
atom type is one that did not appear in the benson table database. These corrections should be filled in by hand, if available.
- Read Name Correspondences Reads in a file with the full a set of lines, each having the pair, the
IUPAC name (of the SDF file) and the short name use for the CHEMKIN format. The results are shown at the bottom
of each molecule tab (under IUPAC Name and Short Name.
- Benson Table This presents an output frame (from which the contents can be saved to a file), with each line
being the benson parameters: entropy, enthalpy, and heat capacities.
- NASA Polynomials This presents an output frame (from which the contents can be saved to a file), of the
NASA polynomials of each of the molecules. The name used in the short name.
- Within each molecule tab, there are a number of buttons:
- Sum This sums the table entries of the benson parameters (including corrections that may have been given).
- Add Correction This adds an addition line to the benson table with user defined corrections (or adding corrections
that are not taken into consideration in the estimate.
- Remove Correction This removes the highlighted line of the benson table.