All thermodynamic data used in this study was obtained from the RMG web server. The RMG data base is jointly developed by William H. Green’s research group at MIT and Richard H. West’s research group at Northeastern University.1

The data available in RMG is segregated in the form of libraries and the data available in all libraries are represented in one of the two formats - NASA and Group Additivity.

In the NASA format, coefficients of the NASA thermodynamic equations - heat capacity at constant pressure, standard enthalpy change and standard entropy change, for two different temperature regimes were available. The Group additivity format comprises of high charts of heat capacity at constant pressure, standard enthalpy change and standard entropy change as a function of temperature.

As no index of compounds was available in the database and as parsing data from highcharts using Python was tough, data from the NASA format was alone parsed. Since the temperature ranges varied across different libraries, the coefficients and their respective temperature ranges were parsed from the web servers and stored in a CSV format.

The data parsed was segregated based on the source library and the compound’s label within the library. The source code used for parsing data from the RMG web server can be accessed here.

  1. Gao, C.W., Allen, J.W., Green, W.H., and West, R.H. (2016). Reaction mechanism generator: Automatic construction of chemical kinetic mechanisms. Computer Physics Communications, 203, 212 – 225. doi:https://doi.org/10.1016/j.cpc.2016.02.013. ↩︎