Prediction of the Standard Enthalpy of Formation of Pure Compounds Using Molecular Structure
Keyword(s):
A predictive approach has been presented to calculate the standard enthalpy of formation of pure compounds based on a quantitative structure–property relationship technique. A large number (1692) of pure compounds were used in this study. A genetic algorithm based on multivariate linear regression was used to subset variable selection. Using the selected molecular descriptors an optimized feed forward neural network was presented to predict the ΔHfo of pure compounds.
2012 ◽
Vol 165
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pp. 1-6
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2020 ◽
2020 ◽
Vol 59
(29)
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pp. 13343-13354
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2011 ◽
Vol 109
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pp. 501-506
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2015 ◽
Vol 60
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pp. 1377-1387
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2004 ◽
Vol 72
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pp. 93-100
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1994 ◽
Vol 12
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pp. 867-874
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