The heat capacities and parameters of solid phase transitions and fusion for 1- and 2-adamantanols

Polymorphism and solid–solid phase transitions of hydrogen bonded 2-adamantanol and 2-methyl-2-adamantanol compounds

“…It indicates that phase IV becomes fully ordered only at 0 K (thus, with an order parameter equals to 0 corresponding to an occupation factor for the hydrogen atom involved in the hydrogen bonds equals to 100%) and that, on increasing temperature, the H atoms involved in the hydrogen bond network increase the symmetrization of the occupation factor up to an equal value of 50% at the transition temperature T c , without a noticeable change of the CrystEngComm Paper characteristic O⋯H bond (see Table 3). Such change explains the thermal effect measured by means of adiabatic calorimetry by Charapennikau et al 32 and rationalize the physical origin of the second-order phase transition. In addition, it indicates that phase IV is exclusively fully ordered at the limit of 0 K and, moreover, that even single-crystal X-ray diffraction cannot account for the disorder of one H atom linked to the O atom within the hydroxyl group.…”

“…31 Here, we investigate temperature-driven phase transitions in the molecular crystals 2-adamantanol and 2-methyl-2adamantanol in order to study the polymorphic behavior and thus to physically account for the heat capacity singularities previously reported. 32,33 We will show that to unravel the causes that arise at the origin of some phase transitions, the concomitant engagement of single-crystal and powder X-ray diffraction is required.…”

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

“…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 […”

“…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 […”

Polymorphism in 2-X-Adamantane Derivatives (X = Cl, Br)

“…While these 2-X-adamantane systems have not yet been studied to the extent that the 1-X-adamantane systems have been, some early explorations have been found in the literature. They mainly concern the X = O ,− and X = OH − derivatives. The lack of structural data for the 2-X-adamantane compounds, with the exception of 2-adamantanone, ,, is probably due to the particular difficulty and complexity in growing single crystals at low temperature.…”