The heat capacities and thermodynamic functions of some derivatives of ferrocene

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

“…Figure 11 demonstrates the good correlation of the “true” molecular volume with the experimental solid heat capacity of compounds of all OH-free classes, i.e., excluding alcohols, sugars and acids. Among these classes, the metallocenes [196,197,198,199] in Table 11 are especially interesting in that they demonstrate the inertness of the heat capacity towards the central atom and its McGowan-vdw radius [42], which varies from 0.74 A for Fe 2+ to 0.99 A for Mn 2+ , because the metal ions are nearly completely encapsulated by the two cyclopentadienyl ligands.…”

“…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 […”

Polymorphic Phase Transition in 4′-Hydroxyacetophenone: Equilibrium Temperature, Kinetic Barrier, and the Relative Stability of Z′ = 1 and Z′ = 2 Forms

“…The heat capacities of forms I and II HAP in the temperature ranges 79–373 K and 294–329 K, respectively, were obtained with a fully automated setup consisting of a vacuum adiabatic calorimeter and an AK-9.02 control and data acquisition system connected to a computer. The apparatus and method have been described. − During the calorimetric measurements the sample with a mass of 302.19 mg (form I) or 377.57 mg (form II) was contained in a cylindrical titanium cell of ∼1 cm 3 internal volume, tightly fitted into a copper sleeve containing a ∼300 Ω heater, surrounded by an adiabatic shield. Weighings were performed with a precision of ±0.05 mg using a Mettler balance.…”

Low-temperature heat capacity and pseudorotation in 2-methyltetrahydrofuran

“…The heat capacity was measured in the process of sample heating; a typical temperature increment was on average about 1 K. The details of calorimeter construction and measurement procedure were described in previous studies. [45][46][47] The calorimeter was tested with a high pure Cu (0.9995 mass fraction) and chromatographically pure n-heptane. The average deviations of the experimental heat capacity values from the precision literature data 48,49 were 2% in the temperature range from 7 to 20 K, 1% from 20 to 40 K, 0.4% from 40 to 80 K, 0.2% from 80 to 300 K and 1% above 300 K. The average deviations obtained from these measurements were considered as the experimental uncertainties in the determination of the heat capacity.…”