ThermInfo: Collecting, Retrieving, and Estimating Reliable Thermochemical Data

TL;DR

ThermInfo is a cheminformatics system that collects, retrieves, and estimates thermochemical data, enhancing data availability and prediction for compounds, especially hydrocarbons, through a user-friendly online platform.

Contribution

It introduces a publicly accessible system combining data collection, retrieval, and estimation of thermochemical properties using cheminformatics and the ELBA method.

Findings

Provides reliable thermochemical data retrieval

Enables estimation of properties for hydrocarbons

Offers free, user-friendly online access

Abstract

Standard enthalpies of formation are used for assessing the efficiency and safety of chemical processes in the chemical industry. However, the number of compounds for which the enthalpies of formation are available is many orders of magnitude smaller than the number of known compounds. Thermochemical data prediction methods are therefore clearly needed. Several commercial and free chemical databases are currently available, the NIST WebBook being the most used free source. To overcome this problem a cheminformatics system was 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 cheminformatics techniques, ThermInfo allows the retrieval of 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 (presently restricted to non-polycyclic hydrocarbons) by using the Extended Laidler Bond Additivity (ELBA) method. The information system is publicly available at http://www.therminfo.com or http://therminfo.lasige.di.fc.ul.pt. ThermInfo's strength lies in the data quality, availability (free access), search capabilities, and, in particular, prediction ability, based on a user-friendly interface that accepts inputs in several formats.