Prediction of thermodynamic properties: centerpiece approach—how do we avoid confusion and get reliable results?

AbstractThe absolute vapor pressures of three amino-alcohols were measured using the transpiration method. The consistent set of standard molar enthalpies of vaporization for eighteen amino-alcohols was evaluated using empirical and structure–property correlations. The averaged values of vaporization enthalpies were recommended as reliable benchmark properties for the heat management of CO2 capture technologies. Centerpiece approach based on the group-additivity principles was developed toward amino-alcohols. Graphic abstract

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Implications of EBSD-based Grain Size Measurement on Structure-Property Correlations

Practical Metallography ◽

10.3139/147.110054 ◽

2009 ◽

Vol 46 (9) ◽

pp. 469-482 ◽

Cited By ~ 1

Author(s):

Milo V. Kral ◽

Daniel J. F. Drabble ◽

Benjamin R. Gardiner ◽

Peter C. Tait

Keyword(s):

Grain Size ◽

Size Measurement ◽

Structure Property ◽

Property Correlations

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Quantitative Structure- Property Relationship (QSPR) Investigation of Camptothecin Drugs Derivatives

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207321666180927102836 ◽

2018 ◽

Vol 21 (7) ◽

pp. 533-542 ◽

Cited By ~ 2

Author(s):

Neda Ahmadinejad ◽

Fatemeh Shafiei ◽

Tahereh Momeni Isfahani

Keyword(s):

Thermodynamic Properties ◽

Predictive Ability ◽

Total Sample ◽

Basis Sets ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Chemical Structures ◽

Property Relationship ◽

Structure Property Relationship

Aim and Objective: Quantitative Structure- Property Relationship (QSPR) has been widely developed to derive a correlation between chemical structures of molecules to their known properties. In this study, QSPR models have been developed for modeling and predicting thermodynamic properties of 76 camptothecin derivatives using molecular descriptors. Materials and Methods: Thermodynamic properties of camptothecin such as the thermal energy, entropy and heat capacity were calculated at Hartree–Fock level of theory and 3-21G basis sets by Gaussian 09. Results: The appropriate descriptors for the studied properties are computed and optimized by the genetic algorithms (GA) and multiple linear regressions (MLR) method among the descriptors derived from the Dragon software. Leave-One-Out Cross-Validation (LOOCV) is used to evaluate predictive models by partitioning the total sample into training and test sets. Conclusion: The predictive ability of the models was found to be satisfactory and could be used for predicting thermodynamic properties of camptothecin derivatives.

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Structure-property correlations in aluminum oxide thin films grown by reactive AC magnetron sputtering

Surface and Coatings Technology ◽

10.1016/j.surfcoat.2006.01.033 ◽

2006 ◽

Vol 201 (3-4) ◽

pp. 1109-1116 ◽

Cited By ~ 33

Author(s):

Atul Khanna ◽

Deepak G. Bhat ◽

Adrian Harris ◽

Ben D. Beake

Keyword(s):

Thin Films ◽

Magnetron Sputtering ◽

Aluminum Oxide ◽

Structure Property ◽

Oxide Thin Films ◽

Property Correlations

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Rapid Organocatalytic Chirality Analysis of Amines, Amino Acids, Alcohols, Amino Alcohols and Diols with Achiral Iso(thio)cyanate Probes

Chemical Science ◽

10.1039/d1sc02061g ◽

2021 ◽

Author(s):

Eryn Nelson ◽

Jeffrey S. S. K. Formen ◽

Christian Wolf

Keyword(s):

Amino Acids ◽

Absolute Configuration ◽

Rapid Determination ◽

Amino Alcohols ◽

Enantioselective Synthesis ◽

Widespread Occurrence ◽

Chiral Compounds ◽

New Methods ◽

The Absolute

The widespread occurrence and significance of chiral compounds does not only require new methods for their enantioselective synthesis but also efficient tools that allow rapid determination of the absolute configuration,...

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