Second Virial Coefficient
Virial Coefficients are the coefficients, such as B,C, … when the equation of state for gas is virial-expanded as shown below. (P: Pressure, v: Molar Volume, R: Gas Constant, T: Absolute Temperature)
In particular, B is defined as the secondary virial coefficient. In theory, it can be calculated from the potential of intermolecular force.
Property values are estimated by the combination of fundamental thermodynamic theories, modern modeling approaches, e.g., SVRC (Scaled Variable Reduced Coordinates), QSPR (quantitative structure-property relationships) methods, and ANN (Artificial Neural Network) with over fitting prevention algorithm, utilizing the quantum chemical calculations results and molecular descriptors. The estimated value is finally determined after manual inspection.
Group-contribution method (Prediction of Second Virial Coefficients of Organic Compounds by a Group Contribution Method, Ind.Eng.Chem. Process Des.Dev., 1984. 23. 529)
※ The values by the previously known Prediction method is obtained by using constant property values forecasted from MolInstincts as calculation factors.
Examples for each Comment
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