Standard Heat Capacity Research Articles

Synthesis, structural and spectral analysis of 1-(pyrazin-2-yl) piperidin-2-ol by density functional theory

The organic compound 1-(pyrazin-2-yl) piperidin-2-ol (abbreviated as PPOL) has been synthesized and characterized by IR, Raman, 1H NMR and UV–Vis spectroscopy. The Fourier-transform Raman (3500–50cm−1) and infrared spectra (4000–400cm−1) were recorded in the solid state and interpreted by comparison with theoretical spectra derived from density functional theory (DFT) calculations. The optimized geometry, frequency and intensity of the vibrational bands of the compound was obtained by the density functional theory using 6-31G(d,p) basis set. In the optimized geometry results shows that geometry parameters are good agreement with XRD values. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. In calculation of electronic absorption spectra, TD-DFT calculations were carried out in the both gas and solution phases. 1H NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. 1H NMR analysis is evident for O–H⋯O intermolecular interaction of the title molecule. The thermodynamic properties of the title compound have been calculated at different temperatures and the results reveal that the standard heat capacities (Cp,m), standard entropies (Sm) and standard enthalpy changes (Hm) increase with rise in temperature. In addition, HOMO and LUMO energies and the first-order hyperpolarizability have been computed.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000–450cm−1 and 4000–50cm−1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported.The oscillator’s strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

A thermodynamic investigation of the cellulose allomorphs: Cellulose(am), cellulose Iβ(cr), cellulose II(cr), and cellulose III(cr)

The thermochemistry of samples of amorphous cellulose, cellulose I, cellulose II, and cellulose III was studied by using oxygen bomb calorimetry, solution calorimetry in which the solvent was cadoxen (a cadmium ethylenediamine solvent), and with a Physical Property Measurement System (PPMS) in zero magnetic field to measure standard massic heat capacities Cp,w∘ over the temperature range T=(2 to 302)K. The samples used in this study were prepared so as to have different values of crystallinity indexes CI and were characterized by X-ray diffraction, by Karl Fischer moisture determination, and by using gel permeation chromatography to determine the weight average degree of polymerization DPw. NMR measurements on solutions containing the samples dissolved in cadoxen were also performed in an attempt to resolve the issue of the equivalency or non-equivalency of the nuclei in the different forms of cellulose that were dissolved in cadoxen. While large differences in the NMR spectra for the various cellulose samples in cadoxen were not observed, one cannot be absolutely certain that these cellulose samples are chemically equivalent in cadoxen. Equations were derived which allow one to adjust measured property values of cellulose samples having a mass fraction of water wH2O to a reference value of the mass fraction of water wref. The measured thermodynamic properties (standard massic enthalpy of combustion ΔcHw∘, standard massic enthalpy of solution ΔsolHw∘, and Cp,w∘) were used in conjunction with the measured CI values to calculate values of the changes in the standard massic enthalpies of reactionΔrHw∘∗, the standard massic entropies of reaction ΔrSw∘∗, the standard massic Gibbs free energies of reaction ΔrGw∘∗, and the standard massic heat capacity ΔrCp,w∘, for the interconversion reactions of the pure (CI=100) cellulose allomorphs, i.e., cellulose(am), cellulose I(cr), cellulose II(cr), and cellulose II(cr), at the temperature T=298.15K, the pressure p∘=0.1MPa, and wH2O=0.073. The “∗” denotes that the thermodynamic property pertains to pure cellulose allomorphs. Values of standard massic enthalpy differences Δ0THw∘, standard massic entropy differences Δ0TSw∘, and the standard massic thermal function Φw∘=Δ0TSw∘-Δ0THw∘/T were calculated from the measured heat capacities for the cellulose samples and for the pure cellulose allomorphs. The extensive literature pertinent to the thermodynamic properties of cellulose has been summarized and, in many cases, property values have been calculated or recalculated from previously reported data. The thermodynamic property data show that cellulose(am) is the least stable of the cellulose allomorphs considered in this study. However, due to the uncertainties in the measured property values, it is not possible to use these values to order the relative stabilities of the cellulose (I, II, and III) crystalline allomorphs with a reasonable degree of certainty. Nevertheless, based on chemical reactivity information, the qualitative order of stability for these three allomorphs is cellulose III(cr)>cellulose II(cr)>cellulose Iβ(cr) at T=298.15K. However, as evidenced by the fact that cellulose I(cr) can be reformed by the application of heat and water to a sample of cellulose III(cr), the differences in the stabilities of these three allomorphs appear to be small and may be temperature dependent.Standard thermodynamic formation properties as well as property values for the conversion reactions of the cellulose allomorphs to α-d-glucose(cr) have been calculated on the assumption that Sw∘→0 as T→0.The values for the standard massic Gibbs free energy of reactionΔrGw∘ for the conversion of the cellulose allomorphs to α-d-glucose(cr), with the exception of anhydrous cellulose(am), all have positive values and thus are thermodynamically not favored for mass fractions of water wH2O<0.073.

First principles and DFT supported investigations on vibrational spectra and electronic structure of 2-((phenylamino)methyl)isoindoline-1,3-dione – An antioxidant active Mannich base

The 2-((phenylamino)methyl)isoindoline-1,3-dione (PID) is a synthesized Mannich base which has significant antioxidant activity and biological importance. Quantum mechanical calculations on energy, geometry and vibrational wavenumber of PID were computed using ab initio HF and density functional theory (DFT/B3LYP) methods with 6-31+G/6-311++G(d,p) basis sets. Optimized geometrical parameters obtained by HF and DFT calculations were indicatively agreement with experimental crystal geometry. The experimental FT-Raman and FT-IR spectra of PID has been recorded and analyzed by comparing with simulated spectra. The 1H and 13C NMR spectra of title molecule records the chemical shift resulted from shielding and deshielding effects. Natural bond orbital (NBO) analysis has been carried out to calculate various intramolecular interactions that are accountable for the stabilization of this Mannich base. The predicted HOMO–LUMO gap offers interesting information on intramolecular charge transfer and reactivity of the molecular system. Molecular electrostatic potential (MEP) imprint visualize the reactive sites in PID, which is also supported by Mulliken, ESP, Hirshfeld and NBO charges. Thermodynamic properties of PID at various temperatures have been calculated at B3LYP/6-311++G(d,p) in gas phase and the correlations between standard entropies (S), internal energy (E or U) and standard heat capacity (C) with different temperatures.

Heat capacity and density of potassium iodide solutions in mixed N-methylpyrrolidone-water solvent at 298.15 K

The heat capacity and density of potassium iodide solutions in a mixed N-methylpyrrolidone (MP)-water solvent with a low content of the organic component are measured via calorimetry and densimetry at 298.15 K. Standard partial molal heat capacities \(\bar C_{p,2}^ \circ \) and volumes \(\bar V_2^ \circ \) of potassium iodide in MP-water mixtures are calculated. Standard heat capacities \(\bar C_{p,i}^ \circ \) and volumes \(\bar V_i^ \circ \) of potassium and iodide ions are determined. The character of the changes in heat capacity and volume are discussed on the basis of calculating additivity coefficients δc and δv upon the mixing of isomolal binary solutions KI-MP and KI-water, depending on the composition of the MP-H2O mixture and the concentration of the electrolyte.

D2O–H2O solvent isotope effects on the enthalpy of 1,1,3,3-tetramethyl-2-thiourea hydration at temperatures from (278.15 to 313.15)K and ambient pressure

Abstract The enthalpies of solution of 1,1,3,3-tetramethyl-2-thiourea (TMTU) in ordinary (H2O) and heavy (D2O) water were measured at (278.15, 283.15, 288.15, 298.15, and 313.15) K and atmospheric pressure. Standard molar enthalpies and heat capacities of solution and hydration, together with D2O–H2O solvent isotope effects (IEs) on these quantities, were calculated. It was established that, unlike the process of forming aqueous 1,1,3,3-tetramethyl-2-urea (TMU), the dissolution of TMTU in both H2O and D2O is an endothermic effect over the whole temperature range studied, and the standard enthalpy-isotopic effect undergoes a negative-to-positive sign inversion nearby of T = 304 K. Going from TMTU to TMU, the standard heat capacity of solution (hydration) and corresponding IE become less positive.

Standard enthalpies and heat capacities of solution of 2,4-dimethyl- and 2,4-diethylglycolurils in water at temperatures from (278.15 to 313.15)K

Abstract The molar enthalpies of solution of 2,4-dimethyl- and 2,4-diethylglycolurils (2,4-DMGU and 2,4-DEGU) in water in the temperature range between (278.15 and 313.15) K were measured by microcalorimetry at ambient pressure. Experimental results were used to calculate the standard (at infinite dilution) molar enthalpies of these bicyclic compounds. The changes in molar heat capacities during the dissolution process were derived, too. The enthalpies of solution of both 2,4-DMGU and 2,4-DEGU are positive and increase with temperature. In the case of 2,4-DEGU, the temperature influence on the dissolution enthalpy was found to be more significant. Based on the data on the standard heat capacity of solution, a conclusion was drawn that the hydrophobic hydration of a solute is more pronounced in the aqueous medium containing 2,4-DEGU.

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, UV–Visible) study, potential energy surface scan, Fukui function analysis and HOMO–LUMO analysis of 3-tert-butyl-4-methoxyphenol by DFT methods

This study represents an integral approach towards understanding the electronic and structural aspects of 3-tert-butyl-4-methoxyphenol (TBMP). Fourier-transform Infrared (FT-IR) and Fourier-transform Raman (FT-Raman) spectra of TBMP was recorded in the region 4000–400cm−1 and 3500–100cm−1, respectively. The molecular structures, vibrational wavenumbers, infrared intensities and Raman activities were calculated using DFT (B3LYP and LSDA) methods using 6-311++G (d,p) basis set. The most stable conformer of TBMP was identified from the computational results. The assignments of vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of TBMP have been discussed. The stability and charge delocalization of the molecule was studied by Natural Bond Orbital (NBO) analysis. UV–Visible spectrum and effects of solvents have been discussed and the electronic properties such as HOMO and LUMO energies were determined by time-dependent TD-DFT approach with B3LYP/6-311++G (d,p) level of theory. The molecule orbital contributions are studied by density of energy states (DOSs). The reactivity sites are identified by mapping the electron density into electrostatic potential surface (MEP). Mulliken analysis of atomic charges is also calculated. The thermodynamic properties at different temperatures were calculated, revealing the correlations between standard heat capacities, standard entropy and standard enthalpy changes with temperatures. Global hardness, global softness, global electrophilicity and ionization potential of the title compound are determined.

Thermodynamic analysis of the interaction of partially hydrophobic cationic polyelectrolytes with sodium halide salts in water

Isothermal titration calorimetry was used to determine the temperature and concentration dependence of the enthalpy of mixing of 3,3- and 6,6-ionene fluorides, bromides, and iodides with low molecular weight salts (NaF, NaCl, NaBr, and NaI) in water. The magnitudes of the enthalpies, measured in the temperature range from 273 to 318 K, depended on the number of methylene groups on the ionene polyion (hydrophobicity), and on the anion of the added salt (ion-specificity). All enthalpies of mixing of 3,3- and 6,6-ionene fluorides with low molecular weight salts (NaCl, NaBr, and NaI) were negative, which is in contrast to the predictions of standard theories of polyelectrolyte solutions. This fact was interpreted in the light of the ion–water short-range interactions that are not accounted for in those theories. In contrast, the enthalpies of mixing of 3,3- and 6,6-ionene bromides and iodides with NaF were positive, being in accord with theory. Using the calorimetric data, we performed a model thermodynamic analysis of the polyelectrolyte–salt mixing process to obtain changes in the apparent standard Gibbs free energy, enthalpy, entropy, and heat capacity relative to the pure ionene fluorides in water. The results prove that halide ions replace fluoride counterions with a strength increasing in the order chloride < bromide < iodide. The process is enthalpy governed, accompanied by a positive change in the heat capacity.

Experimental studies on NiSO4 by thermal analysis and calorimetry

This work includes very new experimental studies on pure NiSO4 with Differential Thermal Analysis (DTA), simultaneous Thermo Gravimetry (TG), and Dynamic Scanning Calorimetry (DSC). Literature only describes the decomposition of NiSO4, and all related multi-nary phase diagrams with nickel sulfate as a compound show a lack in data in the NiSO4-rich region. Indeed, our experiments demonstrate that NiSO4 is stable in equilibrium state and melts at 1483±3K with an enthalpy of melting of, ΔfusH1483K=44±2kJmol−1. Prior to this, it undergoes a never before observed structure change at 1243±3K (nominated as ‘dkostruct’) with the transformation energy ΔtrH1243K=3.9±0.2kJmol−1. The change from this high to low temperature structure (orthorhombic) is probably connected with a volume expansion. The standard heat capacity Cp(298K)0=93±7Jmol−1K−1, and from the polynomial for Cp(T)0, derived quantities for the enthalpy increment and the entropy could be deduced for the temperature range from 298 to 950K. From empirical analysis the heat of formation for NiSO4(c) is ΔfH298K=−880±10kJmol−1.

Molecular structure, vibrational investigation of 2-chloro-α-α-α-trifluoro-3,5-dinitrotoluene using DFT (LSDA, B3LYP, B3PW91 and MPW1PW91) and UV–Vis absorption spectra in organic solvents: A IEF-PCM/TD-DFT study

Theoretical Spectrograms (IR and Raman) have been constructed and compared with the experimental FT-IR and FT-Raman spectra. The effect of solvent polarity on the optimized structure is studied by the density functional theory calculation (LSDA, B3LYP, B3PW91 and MPW1PW91 with 6-311++G(d,p)) in gas phase and selected solvents benzene (non-polar solvent), tetrahydrofuran THF (polar aprotic solvent), DMSO, Methanol (polar solvent) and water (protic solvent). In addition variation of dipole moment and charges on atoms in the solvents are studied. With the help of TD-DFT study, the electrostatic effects of different solvents and the energy difference between the excited electronic states noticeably depends on the size of the solute cavity used in the PCM calculations. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated in gas phase, reverling the correlations between standard heat capacities (C), standard entropies (S), standard enthalpy (H) and vibrational and rotational temperatures.The solvation influence on the geometrical parameters, atomic charges and HOMO–LUMO energies was estimated with the use of PCM method. The presence of solvent did not alter these parameters, but affected the orbital energies. The aggregation phenomena were studied with dimer and trimer structure of the title compound.

Ab Initio Study of Thermodynamic Properties of Lithium, Sodium, and Potassium Sulfates

The thermodynamic parameters of lithium, sodium, and potassium single and double sulfate crystals are determined by the method of ab initio calculation of a linear combination of atomic orbitals in the gradient approximation of density functional theory using the software package CRYSTAL09 within the framework of the quasi-harmonic approximation of the Debye theory. It is demonstrated that the standard entropies and heat capacities as well as the temperature dependences are in satisfactory agreement with the available experimental data. The average frequency, Debye temperature, and thermal conductivity coefficient increase with external pressure, whereas the Gruneisen parameter decreases. The dependences of the potentials of free and internal energies on the temperature and volume are expressed through the Birch–Murnaghan equation of state and a square-law dependence on these parameters of their vibrational components. The thermodynamic parameters of lithium-potassium sulfate appear closer to potassium sulfate, whereas for sodium-potassium, they lie between the corresponding parameters for single compounds.

Thermodynamics of hard poly(phenylene-pyridyl) dendrimers

The temperature dependences of heat capacity C○p = f(T) of hard poly(phenylene-pyridyl) dendrimers of the first and the second generations based on 1,3,5-triethynylbenzene were studied over the temperature range from 7–180 to 455–470 K for the first time. Over the range 290–350 K, the relaxation transition supposedly caused by sample devitrification was detected and characterized for the dendrimer of the first generation. The experimental results were used to calculate the standard thermodynamic functions, namely, heat capacity, enthalpy, entropy, and change in the Gibbs energy on heating. The standard entropy of formation of the compounds under study was determined at T = 298.15 K. The qualitative and quantitative dependences of the thermodynamic properties of the poly(phenylene-pyridyl) dendrimers on their composition and structure were revealed by comparison of the determined parameters with similar data for the earlier studied dendrimers of this series.

Thermodynamic properties and thermal behavior of Friedel's salt

Crystal hydrate with the composition [Ca2Al(OH)6]Cl0.90(CO3)0.05·2H2O, close to that of Friedel's salt (FS), was synthesized by co-precipitation technique. The composition of the compound has been confirmed by X-ray powder diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), simultaneous thermal analysis connected with mass spectrometry (STA-MS) and chemical analysis. The heat capacity of the substance in the temperature range 150–250K has been measured by the method of DSC. The enthalpy and entropy increments in this temperature range have been calculated. The temperature dependence of the heat capacity has been approximated using a combination of Einstein functions. The values of standard heat capacity and absolute entropy at 298.15K have been estimated to be 333.8±5.5Jmole−1K−1 and 340Jmole−1K−1, respectively.

Heat capacity and density of solutions of calcium and cadmium nitrates in N-methylpyrrolidone at 298.15 K

The heat capacity and density of solutions of calcium and cadmium nitrates in N-methylpyrrolidone (MP) at 298.15 K are studied by calorimetry and densimetry. The obtained data are discussed in relation to certain features of solvation and complex formation in solutions of these salts. The standard partial molar heat capacities and volumes (\(\overline {C_{p^2 }^0 }\) and \(\overline {V_2^0 }\)) of the electrolytes in MP are calculated. The standard heat capacities \(\overline {C_{p^i }^0 }\) and volumes \(\overline {V_i^0 }\) of Ca2+ and Cd2+ ions in MP at 298.15 K were determined, along with the contribution from specific interactions to the values of \(\overline {C_{p^i }^0 }\) and \(\overline {V_i^0 }\) of Cd2+ ions in MP solution.

Synthesis, spectroscopic (FT-IR/NMR) characterization, X-ray structure and DFT studies on (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol

The title molecular salt, (E)-2-(1-phenylethylidene) hydrazinecarboximidamide nitrate hemimethanol C9H13N4+·NO3-·0.5CH4O, was synthesized and characterized by elemental analysis, FT-IR and NMT spectroscopies, and single-crystal X-ray diffraction technique. Quantum chemical calculations were performed to study the molecular and spectroscopic properties of the title compound, and the results were compared with the experimental findings. The calculated results show that the optimized geometry can well reproduce the crystal structure parameters, and the theoretical vibrational frequencies and GIAO 1H and 13CNMR chemical shifts show good agreement with experimental values. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. The linear polarizabilities and first hyper polarizabilities of the studied molecule indicate that the compound is a good candidate of nonlinear optical materials. On the basis of the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H) and temperatures.

Vibrational spectra of quinoline-4-carbaldehyde: Combined experimental and theoretical studies

The FT-IR (4000–50cm−1), FT-Raman (4000–50cm−1) and Dispersive-Raman (3500–50cm−1) spectra of solid sample of quinoline-4-carbaldehyde (Q4C) have been recorded. The molecule structure, vibrational frequencies, IR intensities, Raman intensities and thermodynamic properties of the two possible aldehyde rotamers of Q4C have been obtained with the Hartree–Fock (HF) and density functional B3LYP calculations employing the 6-311++G(d,p) basis set. Q4C has two stable conformers, in one of which the O atom of the aldehyde is oriented to form a H-bond with one of the hydrogens of quinoline, while in the other there is no such a H bond. The conformer with an extra H-bond is more stable and, thus it is the ground state. The computed vibrational frequencies of the lowest energy conformer agree also slightly better than those of the higher energy rotamer with the experimental frequencies after the computed frequencies are scaled. The temperature dependence of the standard heat capacities (C), standard entropies (S) and standard enthalpy (H) changes of Q4C has been discussed.

Thermodynamic modeling of the reaction of polychlorinated biphenyls with sodium methoxide

Thermochemical parameters, like standard enthalpy of formation (ΔH2980), enthalpy increment from 0 to 298 K (H2980 - H00), standard heat capacity (Cp2980) and its temperature dependence [Cp(T)], and entropy (S2980), were calculated for the gaseous methoxy derivatives formed from polychlotinated biphenyl (PCB) congeners. Thermodynamic modeling and the HSC software were used to evaluate the reactivity of PCB congeners toward sodium methoxide in DMSO, and the calculation results were compared with experimental data.

Theoretical study on the molecular structures and thermodynamic properties of polychlorinated pyrenes

Geometric molecular structures of 287 polychlorinated pyrenes (PCPY) were optimized using density functional theory (DFT) at the B3LYP/6-311G(d,p) level and their thermodynamic properties in the ideal gas state, such as standard heat capacity at constant volume (Cv∘), standard entropy (S∘), standard enthalpy of formation (ΔfH∘) and standard Gibbs free energy of formation (ΔfG∘), were computed. The relations of Cv∘,S∘,ΔfH∘ and ΔfG∘ with the number and position of chlorine atoms have also been explored, from which the relative stability of PCPY congeners was theoretically proposed according to the magnitude of the relative standard Gibbs free energy of formation (Δr,fG∘). It was found that some of PCPY isomers are in a nonplanar configuration. With increasing the number of chlorine atoms, the values of ΔfH∘ and ΔfG∘ of the most stable PCPY isomers decrease initially and then increase quickly. The values of ΔfH∘ and ΔfG∘ of PCPY congeners with the same number of chlorine atoms show a strong dependence on the positions of chlorine atoms. The relative thermodynamic stability of PCPY isomers is determined mainly by intramolecular adjacent Cl⋯Cl nuclear repulsive interaction between Cl atoms at two different six-membered rings.

Heat capacity prediction of complex molecules by mass connectivity index

Heat capacity prediction and estimation methods of solid organic compounds in terms of temperature are limited, particularly concerning complex molecules with functional groups such as active principles and intermediaries used in pharmaceutical field.Recently a correlation between heat capacity at constant pressure (Cp), temperature and a new concept named mass connectivity index (MCI), for ionic liquids, was published [1-3]. In this predictive method, heat capacity can be calculated at different temperatures, if standard heat capacity at 298.15 K is known. The effect of molecular structure on heat capacity is accounted for in this model by the mass connectivity index, a molecular descriptor, which differentiates between compounds. The Valderrama generalized correlation admits, in addition, two universal coefficients, which are obtained from experimental data regression.In the present work, a similar approach is used to predict solid state heat capacity of organics and pharmaceutical products. In order to find model parameters, a database was grouped comprising (104) different compounds and a set of more than 5,791 experimental values of solid state Cps obtained from literature. These collected data were used in multiple linear regression to find model parameters. It was found that the values of predicted heat capacities of compounds non-included in the database were good; they are quite close to the ones presented in the literature. Moreover, this method is simple to use, since only molecular structure of the component and its solid state heat capacity at 298.15 K should be known.