ThermInfo: Collecting and Presenting Thermochemical Properties

Due to the large amount of chemical data available, it is essential to organize them and given the numerous problems derived from applying spreadsheets, it motivated us to construct an improved tool geared to contain large amounts of data. This paper presents ThermInfo, a public web tool that integrates a database based upon a relational data specification for describing structural and thermochemical properties of organic compounds. Its user-friendly web interface allows a text-based searching, compounds insertion, and data management. At present time, ThermInfo contains critically evaluated and thermodynamically consistent experimental thermochemical properties values for about 3,000 unique and non redundant compounds. Interface usability results show that it is easy and fast to learn which improves the efficiency when employing the tool. In the future, we intend to expand the dataset, integrate other classes of compounds databases, use chemoinformatic tools to combine a structure drawn with textual query terms and use prediction methods of thermochemical properties. ThermInfo is available at http://www.therminfo.com.