Collecting, Retrieving, and Estimating Reliable Thermochemical Data


ThermInfo is a cheminformatics system designed and built with two main objectives in mind: collecting and retrieving critically evaluated thermochemical values, and estimating new data.

In its present version, by using chemically intelligent software, ThermInfo allows to retrieve the value of a thermochemical property, such as a gas-phase standard enthalpy of formation, by inputting, for example, the molecular structure or the name of a compound. The same inputs can also be used to estimate data (this feature is presently restricted to non-polycyclic hydrocarbons).

Future versions of ThermInfo will cover a wide range of (long-lived and transient) organic, inorganic, and organometallic molecules in the gas- and in condensed-phases. A variety of empirical methods, selected on the basis of their reliability to predict data, will be included. New estimation procedures, based on structure-energetics relationships and machine learning methods will be searched for.

ThermInfo involves a partnership between the Molecular Energetics Group of CQB (Centro de Química e Bioquímica) and LaSIGE (Large-Scale Informatics Systems Laboratory). The chemistry team has considerable expertise on a variety of experimental thermochemical techniques, on assessing thermochemical data, and on the development of prediction methods. The informatics team has extensive experience in web systems development, in particular biomolecular databases.

We hope that ThermInfo will become a valuable resource for chemists and chemical engineers.