Journal ArticleDOI
Quantitative Structure–Property Relations (QSPRs) for Predicting the Standard Absolute Entropy (S298 K°) of Gaseous Organic Compounds
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In this paper, the variable molecular connectivity index (mχ′) and ring parameter (H), based on adjacency matrix of molecular graphs, were used to predict the standard absolute entropies of gaseous organic compounds.Abstract:
To predict the standard absolute entropies of gaseous organic compounds, the variable molecular connectivity index (mχ′) and Ring parameter (H), based on adjacency matrix of molecular graphs, varia...read more
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QSPR Modeling of Heat Capacity, Thermal Energy and Entropy of Aliphatic Aldehydes by using Topological Indices and MLR Method
A. Alaghebandi,Fatemeh Shafiei +1 more
TL;DR: In this paper, the applicability of various topological indices for the QSPR study on 24 aldehydes was tested for the quantitative structure-property relationship (QSPR) model.
Journal ArticleDOI
Predicting gas phase entropy of select hydrocarbon classes through specific information-theoretical molecular descriptors.
TL;DR: The usefulness of five specific information-theoretical molecular descriptors was investigated for predicting the gas phase entropy of selected classes of acyclic and cyclic compounds and three indices appear to be useful descriptors producing correlation that remains stable with the change in the size of the data set.
Journal ArticleDOI
Correlation model to estimate the thermodynamic properties
TL;DR: In this article, a technique for constructing the correlation dependencies of the thermodynamic properties of similar compounds was proposed, based on the Taylor expansion in the supposed analytic relationship between properties, which is used to estimate the thermodynamics properties of the condensed bromides and iodides of hafnium HfGn and the compounds formed in the PbO-SiO2 system.
Journal ArticleDOI
A norm index-based QSPR model to predict the standard absolute entropy of organic compounds in three phase states
TL;DR: In this paper, a unified quantitative structure-property relationship (QSPR) model was proposed to predict the standard absolute entropy for 15 kinds of organic compounds in three phase states based on the norm index concept.
References
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Journal ArticleDOI
Relationships among Ionic Lattice Energies, Molecular (Formula Unit) Volumes, and Thermochemical Radii.
TL;DR: The linear generalized equation described in this paper provides a further dimension to the prediction of lattice potential energies/enthalpies of ionic solids and can be utilized to predict and rationalize the thermochemistry in topical areas of synthetic inorganic chemistry as well as in emerging areas.
Journal ArticleDOI
Lattice Potential Energy Estimation for Complex Ionic Salts from Density Measurements
TL;DR: This paper is one of a series exploring simple approaches for the estimation of lattice energy of ionic materials, avoiding elaborate computation, using the relationship that is developed arises from the dependence on the inverse cube root of the molar volume.
Journal ArticleDOI
Applications of graph theory in chemistry
TL;DR: The complete set of all poasible monocyclic aromatic and heteroaromatic compounds may be explored by a mmbination of Pauli's principle, P6lya's theorem.
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