摘要:

Quantitative structure-property relationships (QSPRs) have been examined for the aqueous solubility of halogenated benzenes, polychlorobiphenyls, polybromobiphenyls, and polychloronaphthalenes at 20 to 25°C. Multiple regression correlations of aqueous mole fraction solubility (X) with molecular size descriptors (molecular weight, total molecular surface area, or various zero-order molecular connectivity indices) and a combined molecular symmetry and structure descriptor (R* Molecular size descriptor) are reported. A generalized correlation takes the form ofwhere 1 ≤ m ≤ 2,airefers to theith regression coefficient, andRis a molecular redundancy index. The best correlation found, from the standpoint of reduced standard deviations and calculational simplicity, does not contain a melting temperature term (a2= 0). Derived QSPRs enable estimation of aqueous solubilities based solely on structural information.

ISSN:0031-9104    

DOI:10.1080/00319109208027264

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

Solution enthalpies of 2,3,4,5,6-pentafluoraniline in CCl4as well as in the solutions of tetrahydrofuran and hexamethylphosphoric triamide have been measured. From the obtained data and spectroscopically determined equilibrium constants the enthalpies of the complex formation of 2,3,4,5,6-pentafluoroaniline with one and two molecules of tetrahydrofuran and hexamethylphosphoric triamide have been calculated. The results yielded from the combination of calorimetric and spectroscopic data have been compared with those obtained using the i.r. method only.

ISSN:0031-9104    

DOI:10.1080/00319109208027265

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

A new model is proposed for transition metals to obtain effective interionic pair potentials. The local form factor combines the empty-core model, which accounts for the nearly free electron band, and a contribution giving all the features associated with thedband obtained by an inverse scattering approach.

ISSN:0031-9104    

DOI:10.1080/00319109208027266

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

The electrical resistivity of the liquid NixGe(l-x)system has been measured from pure Germanium to 77 at. % nickel. The resistivity shows a maximum for nickel rich alloys and a minimum for the resistivity temperature coefficient. The resistivity is interpreted and discussed with thet-matrix formulation using hard-sphere structure factors.

ISSN:0031-9104    

DOI:10.1080/00319109208027267

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

It is first pointed out that in the jellium model of the homogeneous electron liquid, the correlation energyEc/Nper particle can be directly related to the ratio of the single-particle kinetic energyTsto the exchange energy A. The relevance of this result to the inhomogeneous electron liquid is then explored for light atoms. Such a relation again obtains, but with a markedly different coefficient of proportionality. With such a form of correlation energy, Ec, the Euler equation of density functional theory has somewhat reduced “coefficients” of δTs/δρ(r) and δA/δρ(r). The Hartree-Fock Euler equation is regained by puttingEc= 0. Modified Slater-Kohn-Sham equations are obtained, their use being illustrated by an atomic example.

ISSN:0031-9104    

DOI:10.1080/00319109208027268

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

The objective of this work is to determine the utility of a simple phenomenological model in correlating and predicting phase equilibria and interfacial tensions in complex systems, such as the ones involved in the enhanced oil recovery processes.

ISSN:0031-9104    

DOI:10.1080/00319109208027269

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

The Pearson-Rushbrooke relations are used to calculate partial direct correlation functionscij(r)for:

ISSN:0031-9104    

DOI:10.1080/00319109208027270

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor

摘要:

This is a scanned image of the original Editorial Board page(s) for this issue.

ISSN:0031-9104    

DOI:10.1080/00319109208027263

出版商:Taylor & Francis Group    

年代:1992

数据来源: Taylor