QSPR modeling of the enthalpy of formation based on partial order ranking

DOI10.1007/S10910-004-1110-3MaRDI QIDQ2485904zbMATH OpenOpenAlexFDO

Authors Francisco M. Fernández, Pablo R. Duchowicz, Eduardo A. Castro

Publication date 5 August 2005

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL http://sedici.unlp.edu.ar/handle/10915/130947

zbMATH Keywords

enthalpy of formation from elementsflexible descriptorleast squares methodpartial order rankingQSPR-QSAR theory

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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• Prediction of \(\Delta H^0_{f(\mathrm{gas})}\) ,\(\Delta H^0_{f(\mathrm{liq})}\) of amines derivatives using chemometrics (a quantitative structure-property relationship study)
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• Predicting densities of nitrocubanes using partial orders
• Nonlinear terms \& variational approach in quantum QSPR
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