HSC Est – H, S, Cp Estimation Module

This calculation option estimates H, S and Cp values for chemical compounds. The estimation is independent from the HSC main database, but also presents the values found on the database. As input, it accepts almost any form of chemical formula using conventional organic or inorganic expressions.

Typical entries may be:

NaBO3*4H2O, H2Sn(OH)6, (C2H5)2O, Fe0.998O, etc.

The HSC database contains more than 28000 species with enthalpy H, entropy S, and heat capacity Cp data; this data is usually based on experimental measurements. The data has been collected from more than 3000 different sources, which may contain typos and misprints. The HSC Estimates module may be used to identify and filter these errors, because it gives a rough estimate of the H, S, and Cp values based purely on the chemical formula. The user can also give an extra parameter to specify whether the estimated species is organic or inorganic. HSC estimates are based on statistical data mining methods, which utilize stoichiometric element amounts, oxidation states, interactions, etc., which may be calculated automatically from the chemical formula. This module is quite easy to use: the user types in the formula and the program gives the formula weight, oxidation states and H, S and Cp estimates.

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