Geometric volume and new refrigerants—II. Haloethanes

Bhattacharjee, S.

doi:10.1016/0097-8485(94)00041-c

Cited by 3 publications

(4 citation statements)

References 6 publications

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“…Following this, 5) In group A, structure (9) has a greater boiling point than structure (7). In group B, structure (6) has a greater boiling point than structure (3), and structure (5) has a greater boiling point than structure (2). In each of these three sets, the compound having the least number of X atoms has a higher boiling point.…”

Section: Resultsmentioning

confidence: 98%

“…[1][2][3] On a molecular level, a number of physical parameters have been explored to elucidate differences in boiling points: relative molecular mass, polarizability, molecular polarity, density, or size. 2,4,5 Textbook explanations of observed discrepancies in boiling points of organic molecules have abundantly drawn upon these parameters. Although molecular mass has shown interesting features, it has not been able to consistently explain boiling point variations in halogenated alkanes, particularly when considering interchanged hydrogen and fluorine atoms.…”

Section: Introductionmentioning

confidence: 99%

“…Investigation into the variation of boiling points of halogenated alkanes has been the subject of several studies in the last two decades for environmental, toxicological, and practical reasons. − On a molecular level, a number of physical parameters have been explored to elucidate differences in boiling points: relative molecular mass, polarizability, molecular polarity, density, or size. ,, Textbook explanations of observed discrepancies in boiling points of organic molecules have abundantly drawn upon these parameters. Although molecular mass has shown interesting features, it has not been able to consistently explain boiling point variations in halogenated alkanes, particularly when considering interchanged hydrogen and fluorine atoms .…”

Section: Introductionmentioning

confidence: 99%

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Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding

Beauchamp

2008

J. Phys. Chem. A

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This study explores via structural clues the influence of weak intermolecular hydrogen-halogen bonds on the boiling point of halogenated ethanes. The plot of boiling points of 86 halogenated ethanes versus the molar refraction (linked to polarizability) reveals a series of straight lines, each corresponding to one of nine possible arrangements of hydrogen and halogen atoms on the two-carbon skeleton. A multiple linear regression model of the boiling points could be designed based on molar refraction and subgroup structure as independent variables (R(2) = 0.995, standard error of boiling point 4.2 degrees C). The model is discussed in view of the fact that molar refraction can account for approximately 83.0% of the observed variation in boiling point, while 16.5% could be ascribed to weak C-X...H-C intermolecular interactions. The difference in the observed boiling point of molecules having similar molar refraction values but differing in hydrogen-halogen intermolecular bonds can reach as much as 90 degrees C.

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Section: Resultsmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding

Beauchamp

2008

J. Phys. Chem. A

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“…Some other research efforts such as the one reported by Bhattacharjee (Bhattacharjee 1995), to predict the molecular structure of organic compounds that can be used as viable refrigerants, were limited to the study of compounds belonging particularly to haloethanes.…”

Section: Development Of Replacement Refrigerants Using Computational mentioning

confidence: 99%

Multi-objective optimization of the molecular structure of refrigerants

Bhargava¹

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Bhargava, Suvrat, "Multi-objective optimization of the molecular structure of refrigerants" (2010 The aim of this work was to develop a new methodology, which can be used to design new refrigerants that are better than the currently used refrigerants. The methodology draws some parallels with the general approach of computer aided molecular design. However, the mathematical way of representing the molecular structure of an organic compound and the use of meta models during the optimization process make it different. In essence, this approach aimed to generate molecules that conform to various property requirements that are known and specified a priori. A modified way of mathematically representing the molecular structure of an organic compound having up to four carbon atoms, along with atoms of other elements such as hydrogen, oxygen, fluorine, chlorine and bromine, was developed. The normal boiling temperature, enthalpy of vaporization, vapor pressure, tropospheric lifetime and biodegradability of 295 different organic compounds, were collected from open literature and data bases or estimated. Surrogate models linking the previously mentioned quantities with the molecular structure were developed.

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Halogens in molecular structure-property relationships

Seybold¹

2002

Advances in Quantative Structure - Property Relationships

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Geometric volume and new refrigerants—II. Haloethanes

Cited by 3 publications

References 6 publications

Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding

Boiling Points of Halogenated Ethanes: An Explanatory Model Implicating Weak Intermolecular Hydrogen−Halogen Bonding

Multi-objective optimization of the molecular structure of refrigerants

Halogens in molecular structure-property relationships

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