The low-temperature heat capacities, phase transitions and thermodynamic properties of 1,3-dimethyladamantane and 1-ethyladamantane

Varushchenko, R.M.; Дружинина, А.И.; Senyavin, V. M.; Sarkisova, V. S.

doi:10.1016/j.jct.2004.06.009

Cited by 8 publications

(4 citation statements)

References 12 publications

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“…Beyond these compilations a large number of recent papers presenting the heat-capacity data of several classes of compounds and of individual molecules of any kind as well as their temperature dependence have been published up to the present. Special mention shall be given to the hydrocarbons [49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65], halogenated hydrocarbons [66,67,68,69,70,71], unsubstituted and substituted alcohols and polyols including sugar derivatives [72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107], phenol derivatives [108,109], carboxylic acids […”

Section: Resultsmentioning

confidence: 99%

“…In Table 19 and Table 20 a number of examples demonstrates the expandability of the present Cp-prediction method to a range of temperatures. For many compounds, nearly perfect linearity of the temperature dependence of the heat capacity in the range between 250 and 350 K has been graphically demonstrated (specifically for hexatriacontane [51], alkylsubstituted adamantanes [53], neopentylbenzene [54], 4,4′-disubstituted biphenyls [59], tetracene and pentacene [62], 2-propenol and cyclohexylalcohols [76], adamantanols [77], monoterpenoids [85], a,ω-alkanediols [88], 1,2-cyclohexanediol [99], ribose and mannose [100], ketohexoses [101], glucose [102], sugar alcohols [103], 3,5-di-t-butylsalicylic acid [111], 2-pyrazinecarboxylic acid [116], vitamin B3 [118], 2,4-dinitrobenzaldehyde [145], various monoterpenes [147,148], 2-pyridinealdoxime [164], chloroanilines and chloronitrobenzenes [166], linear alkyldiamides [170], 2-thiobarbituric acids [175], monuron [179], 1,3,5-trithiane [189], ferrocene derivatives [198,199], cyclic siloxanes [202], adenosine [206], tryptophan [210], carnitine [211], 2-(chloromethylthio)benzothiazole [231], 2-amino-5-nitropyridine [233], 2-aminopyridine [234], 4-dimethylaminopyridine [236], 8-hydroxyquinoline [237], caffeine [238], 4′-bromomethyl-2-cyanobiphenyl [249], myclobutanil [250], fenoxycarb [251], methylprednisolone [254], N -methylnorephedrine [255], N , N -dimethylnorephedrine hydrochloride [256], risperidone […”

Section: Resultsmentioning

confidence: 99%

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Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

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A universally applicable method for the prediction of the isobaric heat capacities of the liquid and solid phase of molecules at 298.15 K is presented, derived from their “true” volume. The molecules’ “true” volume in A3 is calculated on the basis of their geometry-optimized structure and the Van-der-Waals radii of their constituting atoms by means of a fast numerical algorithm. Good linear correlations of the “true” volume of a large number of compounds encompassing all classes and sizes with their experimental liquid and solid heat capacities over a large range have been found, although noticeably distorted by intermolecular hydrogen-bond effects. To account for these effects, the total amount of 1303 compounds with known experimental liquid heat capacities has been subdivided into three subsets consisting of 1102 hydroxy-group-free compounds, 164 monoalcohols/monoacids, and 36 polyalcohols/polyacids. The standard deviations for Cp(liq,298) were 20.7 J/mol/K for the OH-free compunds, 22.91 J/mol/K for the monoalcohols/monoacids and 16.03 J/mol/K for the polyols/polyacids. Analogously, 797 compounds with known solid heat capacities have been separated into a subset of 555 OH-free compounds, 123 monoalcohols/monoacids and 119 polyols/polyacids. The standard deviations for Cp(sol,298) were calculated to 23.14 J/mol/K for the first, 21.62 J/mol/K for the second, and 19.75 J/mol/K for the last subset. A discussion of structural and intermolecular effects influencing the heat capacities as well as of some special classes, in particular hydrocarbons, ionic liquids, siloxanes and metallocenes, has been given. In addition, the present method has successfully been extended to enable the prediction of the temperature dependence of the solid and liquid heat capacities in the range between 250 and 350 K.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Naef

2019

Molecules

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“…1,3-DMA has high density (0.9 g•cm −3 , 293.15 K) and low freeze point (245.0 K). 6 1,3-DMA has been expected to be used as one attractive candidate component of high density fuels or fuel additives. 7 Paraffins and cycloalkanes are typical components of current hydrocarbon fuels.…”

Section: Introductionmentioning

confidence: 99%

“…As an alkyl derivative of adamantane, 1,3-dimethyladamantane (1,3-DMA, shown in Figure e) has unique cyclic tetrahedral cage-like structure, and it can store energy through its strained cyclic geometry. 1,3-DMA has high density (0.9 g·cm –3 , 293.15 K) and low freeze point (245.0 K) . 1,3-DMA has been expected to be used as one attractive candidate component of high density fuels or fuel additives …”

Section: Introductionmentioning

confidence: 99%

Density, Viscosity, Surface Tension, and Refractive Index for Binary Mixtures of 1,3-Dimethyladamantane with Four C₁₀ Alkanes

et al. 2014

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For a comprehensive understanding of the properties of 1,3-dimethyladamantane (1,3-DMA) as a new potential candidate of high energy-density hydrocarbon fuels, densities, viscosities, surface tensions, and refractive indices for binary mixtures of 1,3-DMA with each of four C 10 alkanes, n-decane, butylcyclohexane, decalin, and exo-tetrahydrodicyclopentadiene (JP-10), are determined over the whole composition range at different temperatures ranging from (293.15 to 363.15) K and atmospheric pressure (0.1 MPa). The excess molar volume (V m E ), the viscosity deviation (Δη), the surface tension deviation (Δγ), and the refractive index deviation (Δn D ) for these binary systems are calculated. All of the V m E values are negative over the whole composition range for these systems, and they show slight changes against the temperature. The Δη values for the systems except 1,3-DMA + JP-10 are negative, and the absolute values decrease obviously with rising temperature. The Δγ gives clearly negative values for the system of 1,3-DMA + n-decane and shows small values near zero for the other systems. Negligible values of Δn D indicate that the refractive indices show nearly linear additions from those of two components for the binary mixtures. The results could provide important reference information for the development and performance of new high energy-density hydrocarbon fuels.

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Equilibrium parameters of a liquid—vapor system and thermodynamic characteristics of adsorption of cyclic and cage hydrocarbons in squalane

Yashkin

2010

Russ Chem Bull

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The thermodynamic characteristics of adsorption of adamantane molecules and its alkyl derivatives, as well as some mono and bicyclic hydrocarbons С 10 H n , were studied by equilibri um gas liquid chromatography on a column packed with the stationary liquid phase squalane under the conditions of infinitely low concentrations of the sorbate in the gas phase. The influence of specific features of the molecular structure of sorbates on the regularities of their retention on the column with squalane was shown. For the first time we obtained the limiting activity coefficients and excess thermodynamic functions of mixing, which made it possible to study in detail the thermodynamics of dissolution of cage molecules in the nonpolar liquid bulk. The changes in the molar isobaric heat capacity of sorbates during adsorption were determined by the chromatographic method. For reference compounds, these values agree well with the results of direct calorimetric measurements of the change in the molar standard isobaric heat capacity during vaporization.Modern gas chromatography (GC) is a universal method for physicochemical investigation of various adsorption processes. Potentialities of the GC method make it possi ble to obtain reliable thermodynamic information on the parameters of the vapor-condensed phase equilibrium during both adsorption on various interfaces (gas adsorp tion (GAC) 1 and gas liquid solid phase chromatography (GLSC) 2 ) and formation of dilute solutions involving mol ecules of nonelectrolytes, mesogens, and ionic liquids (gas liquid chromatography (GLC)). 3-5 The theoretical inter pretation of thermodynamic values obtained by the GC method has been actively pursued 6 ; GC is used for studies of the thermodynamics of phase equilibria and intermo lecular interactions in adsorption systems and in solu tions, as well as in analysis of nano and supramolecular systems. 7 The main data on the limiting activity coeffi cients and liquid-vapor partition constant in dilute so lutions of nonelectrolytes were obtained by the GLC method 8 ; GLC is widely used for the determination of the saturation vapor pressure, boiling point, enthalpy of va porization, diffusion coefficients, and other physicochem ical characteristics. 3 Most of published works on the application of GL for studying the physicochemical properties of adamantane and its derivatives deal with the determination of normal boiling points 9-14 ; the GC method was used to determine the equilibrium values of the saturation vapor pressure 15,16 for molecules of unsubstituted adamantane and other that sublimate easily compounds (cubane, naphthalene, cam phor, etc.). The thermodynamic parameters of the solid state-vapor equilibrium for molecules of adamantane and some its oxygen containing derivatives were studied by GC. 15,17 Available data on chromatographic retention of adamantane and its derivatives mainly concern logarith mic retention indices of stationary liquid phases (SLP). 18-25 Data on the thermodynamic characteristics of adsorption (TCA) (adsorption eq...

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The low-temperature heat capacities, phase transitions and thermodynamic properties of 1,3-dimethyladamantane and 1-ethyladamantane

Cited by 8 publications

References 12 publications

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Density, Viscosity, Surface Tension, and Refractive Index for Binary Mixtures of 1,3-Dimethyladamantane with Four C₁₀ Alkanes

Equilibrium parameters of a liquid—vapor system and thermodynamic characteristics of adsorption of cyclic and cage hydrocarbons in squalane

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The low-temperature heat capacities, phase transitions and thermodynamic properties of 1,3-dimethyladamantane and 1-ethyladamantane

Cited by 8 publications

References 12 publications

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Calculation of the Isobaric Heat Capacities of the Liquid and Solid Phase of Organic Compounds at and around 298.15 K Based on Their “True” Molecular Volume

Density, Viscosity, Surface Tension, and Refractive Index for Binary Mixtures of 1,3-Dimethyladamantane with Four C10 Alkanes

Equilibrium parameters of a liquid—vapor system and thermodynamic characteristics of adsorption of cyclic and cage hydrocarbons in squalane

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Density, Viscosity, Surface Tension, and Refractive Index for Binary Mixtures of 1,3-Dimethyladamantane with Four C₁₀ Alkanes