Standard Molar Heat Capacity Research Articles

Intercalative interaction of the anticancer drug mitoxantrone with double stranded DNA: A calorimetric characterization of the energetics

The interaction of the anticancer agent mitoxantrone with DNA was investigated using microcalorimetry. The results show that the binding of mitoxantrone to DNA was predominantly enthalpy driven with a small but favorable entropic contribution. The equilibrium constant for the binding reaction (mitoxantrone+DNA=mitoxantrone−DNA complex) was calculated to be (5.05±0.06)·106M−1 at T=298.15K and the binding stoichiometry value show that ∼2 base pairs were spanned by each mitoxantrone molecule. The equilibrium constant decreased, the standard molar enthalpy change increased and the standard molar entropy change decreased with increasing temperature. However, the change in temperature had little effect on the standard molar Gibbs energy change. The negative value of the standard molar heat capacity change along with enthalpy–entropy compensation behavior suggests the involvement of dominant hydrophobic forces in the binding process. A small but favorable electrostatic component to the binding was revealed from salt dependent calorimetric data and the parsing of the standard molar Gibbs energy change. The binding increased the thermal stability of DNA and the value of the equilibrium constant calculated from the melting data was (6.26±0.17)·106M−1.

Study on the interaction of the toxic food additive carmoisine with serum albumins: A microcalorimetric investigation

The interaction of the synthetic azo dye and food colorant carmoisine with human and bovine serum albumins was studied by microcalorimetric techniques. A complete thermodynamic profile of the interaction was obtained from isothermal titration calorimetry studies. The equilibrium constant of the complexation process was of the order of 106M−1 and the binding stoichiometry was found to be 1:1 with both the serum albumins. The binding was driven by negative standard molar enthalpy and positive standard molar entropy contributions. The binding affinity was lower at higher salt concentrations in both cases but the same was dominated by mostly non-electrostatic forces at all salt concentrations. The polyelectrolytic forces contributed only 5–8% of the total standard molar Gibbs energy change. The standard molar enthalpy change enhanced whereas the standard molar entropic contribution decreased with rise in temperature but they compensated each other to keep the standard molar Gibbs energy change almost invariant. The negative standard molar heat capacity values suggested the involvement of a significant hydrophobic contribution in the complexation process. Besides, enthalpy–entropy compensation phenomenon was also observed in both the systems. The thermal stability of the serum proteins was found to be remarkably enhanced on binding to carmoisine.

Study on the thermodynamic properties for ionic liquid [C6mim][OAc](1-hexyl-3-methylimidazolium acetate)

Using the solution-reaction isoperibol calorimeter, molar enthalpies of solution in water, ΔsolHm, for ionic liquid [C6mim][OAc] with different molalities were measured in the temperature range from (288.15 to 308.15±0.01) K with an interval of 5K. According to Archer's method, the values of the standard molar enthalpies of solution, ΔsolHmθ, were obtained for [C6mim][OAc], respectively. According to Glasser's theory of lattice energy, the hydration enthalpy of cation and anion in infinite dilution aqueous [C6mim][OAc] was calculated, (ΔH++ΔH−)=−598kJmol−1, at 298.15K. The hydration enthalpy of the cation, ΔH+ ([C6mim]+)=−173kJmol−1, was determined. In comparison with hydration enthalpy of [C2mim]+, the hydration enthalpy of [C6mim]+ is a little bit weaker. A linear relationship was found by plotting the experimental values of ΔsolHmθ against (T—298.15) K. The standard molar heat capacity of solution, ΔCp,mθ = 313JK−1mol−1, was obtained from the slope of the regression line, the specific heat capacity of solution, ΔCpθ = 1.38Jg−1K−1, and the apparent relative molar heat capacity, ΦCp, were also calculated for [C6mim][OAc].

Elucidating the energetics of the interaction of non-toxic dietary pigment curcumin with human serum albumin: A calorimetric study

Thermodynamic quantities for the interaction of the anticancer dietary pigment curcumin with human serum albumin were measured by using isothermal titration calorimetry. The equilibrium constant of the complex formation at T=293.15K was found to be (5.25±0.05)105M−1. The binding was exothermic with TΔS0=(24.82±0.01)kJ·mol−1, where ΔS0 is the standard molar entropy change and ΔHo=−(7.28±0.04)kJ·mol−1, where ΔHo is the standard molar enthalpy change. The stoichiometry of binding was established to be 1:1. The equilibrium constant decreased with increasing Na+ concentration. The equilibrium constant decreased from (5.25±0.05)·105M−1 to (2.88±0.03)·105M−1 by increasing the salt concentration from (10 to 50)mM. Both polyelectrolytic and non-polyelectrolytic forces contributed to the standard molar Gibbs free energy change. However the contribution from the latter was dominant and almost invariant at all Na+ concentrations. The negative standard molar heat capacity change along with significant enthalpy–entropy compensation suggests the involvement of multiple weak non-covalent forces in the binding process.

Ion-molecular interactions in solutions of potassium and cadmium thiocyanates in N-methylpyrrolidone at 298.15 k, according to calorimetry and densitometry data

The heat capacity and density of KNCS-N-methylpyrrolidone (MP), Cd(NCS)2-MP, and KNCS-Cd(NCS)2-MP solutions at 298.15 K are studied by means of calorimetry and densitometry. Standard partial molar heat capacities and volumes (\(\bar C^\circ _{p,2} \) and \(\bar V^\circ _2 \)) of the studied electrolytes in MP are calculated. Standard values of heat capacity \(\bar C^\circ _{p,i} \) and volume \(\bar V^\circ _i \) of NCS− ions in MP at 298.15 K are determined. Values of the heat capacity and volume changes upon the formation of the three-component system KNCS-Cd(NCS)2-MP from binary solutions are obtained and discussed.

Thermodynamic properties of rock-salt ZnO

Zinc oxide represents an important material with a wide variety of applications. At the temperature T=298.15K and standard pressure p°=100kPa ZnO exists in the hexagonal wurtzite structure, which undergoes a transformation to rock salt polymorph under the pressure of ≈9GPa. A consistent set of thermodynamic functions for ZnO in the high-pressure rock salt modification has been established on the basis of thorough evaluation of experimental and calculated data. Using literature data for wurtzite ZnO, standard enthalpy of formation at 298.15K for rock salt ZnO have been assessed as ΔfH°(298.15K)=−326.69kJmol−1. Standard entropy S°m(298.15K)=45.42JK−1mol−1 was derived from published low temperature heat capacity. The temperature dependence of the standard molar heat capacity above room temperature in the form C°pm=45.91+0.009089T−604976/T2+4.159×10−6T2 (JK−1mol−1) has been derived. The dataset is consistent with the transition pressure ptr=9.6GPa for wurtzite to rock salt transformation at room temperature.

System Er–Ru–O: High temperature study of the heavy rare earth pyrochlore Er2Ru2O7(s) by electrochemical cell and differential scanning calorimeter

Abstract The Gibbs free energy of formation of Er 2 Ru 2 O 7 (s) has been determined using solid-state electrochemical technique employing oxide ion conducting electrolyte. The reversible electromotive force (e.m.f.) of the following solid-state electrochemical cell has been measured: (−)Pt/{Er 2 O 3 (s) + Er 2 Ru 2 O 7 (s) + Ru(s)}//CSZ//O 2 (p(O 2 ) = 21.21 kPa)/Pt(+). The Gibbs free energy of formation of Er 2 Ru 2 O 7 (s) from elements in their standard state, calculated by the least squares regression analysis of the data obtained in the present study, can be given by: {Δ f G°(Er 2 Ru 2 O 7 ,s) / (kJ∙mol −1 ) ± 2.2} = − 2517.3 + 0.6099 ∙ (T/K); (934.6 ≤ T/K ≤ 1236.3). Standard molar heat capacity C° p,m (T) of Er 2 Ru 2 O 7 (s) was measured using a heat flux type differential scanning calorimeter (DSC) in two different temperature ranges, from 129 K to 296 K and 307 K to 845 K. The heat capacity in the higher temperature range was fitted into a polynomial expression and can be represented by: C° p,m (Er 2 Ru 2 O 7 ,s,T)(J∙K −1 ∙mol −1 ) = 293.88 + 2.397 10 −2 T(K) − 54.74717 10 5 /T 2 (K); (307 ≤ T(K) ≤ 845). The heat capacity of Er 2 Ru 2 O 7 (s), was used along with the data obtained from the oxide electrochemical cell to calculate the standard enthalpy and entropy of formation of the compound at 298.15 K.

Study on the thermodynamic properties for ionic liquid [C4mim][OAc](1-butyl-3-methylimidazolium acetate)

Using the solution-reaction isoperibol calorimeter, molar enthalpies of solution in water, ΔsolHm, for ionic liquid [C4mim][OAc] with different molalities were measured in the temperature range of (288.15–308.15±0.01)K with an interval of 5K. According to Archer's method or Pitzer's electrolyte solution theory, the values of the standard molar enthalpies of solution, ΔsolHmθ, the apparent relative molar enthalpy ΦL, and the parameters βMX(0)L, βMX(1)L were determined for [C4mim][OAc]. According to Krossing's theory of lattice energy, the hydration enthalpy of cation and anion in infinite dilution aqueous [C4mim][OAc] were calculated, (ΔH++ΔH−)=–531.6kJmol−1, at 298.15K. A linear relationship was found by plotting the experimental values of ΔsolHmθ against (T – 298.15)K. The standard molar heat capacity of solution, ΔCp,mθ=339JK−1mol−1 was obtained from the slope of the regression line, and the specific heat capacity of solution, ΔCpθ=1.70Jg−1K−1, was also determined for [C4mim][OAc].

The system Yb–Ru–O: High temperature studies on the oxides Yb2Ru2O7(s) and Yb3RuO7(s)

The standard molar Gibbs free energy of formation of Yb2Ru2O7(s) and Yb3RuO7(s) was determined using an oxide solid-state electrochemical cell wherein calcia-stabilized-zirconia (CSZ) was used as an electrolyte. The standard molar Gibbs free energy of formation of Yb2Ru2O7(s) and Yb3RuO7(s) from elements in their standard state was calculated by the least squares regression analysis of the data obtained in the present study and can be given respectively by:{ΔfG°(Yb2Ru2O7, s)/(kJ mol−1) ± 1.88} = −2450.4 + 0.6025·(T/K) and{ΔfG°(Yb3RuO7, s)/(kJ mol−1) ± 2.36} = −3109.6 + 0.6202·(T/K).Standard molar heat capacity C°p,m(T) of Yb2Ru2O7(s), was measured using a heat flux type differential scanning calorimeter (DSC) in the temperature range from 307 K to 845 K. The heat capacity of Yb2Ru2O7(s) was used along with the data obtained from the oxide electrochemical cell to calculate the standard enthalpy of formation of the compound Yb2Ru2O7(s), from elements at 298.15 K.

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.

Study on enthalpy and molar heat capacity of solution for ionic liquid [C3mim][OAc](1-propyl-3-methylimidazolium acetate)

Using the solution–reaction isoperibol calorimeter, molar enthalpies of solution, ΔsolHm, for ionic liquid [C3mim][OAc] with different molalities were measured in the temperature range from (288.15 to 308.15±0.01)K with an interval of 5K. In terms of Archer’s method, the standard molar enthalpies of solution, ΔsolHmθ, for [C3mim][OAc] were obtained in the temperature range of (288.15 to 308.15±0.01)K. According to Glasser’s theory of lattice energy the hydration enthalpy of cation and anion in infinite dilution aqueous [C3mim][OAc], (ΔH++ΔH−)=−514kJ·mol−1, at 298.15K. Plotting the experimental values of ΔsolHmθ against ΔT, a good straight line was obtained and the slope of the line is the standard molar heat capacity of solution. ΔCp,mθ=200J·K−1·mol−1, for [C3mim][OAc] and the specific heat capacity of solution, ΔCpθ=1.09J·g−1·K−1, was also obtained. The contribution per methylene to the molar solution enthalpy ΔsolHmθ (−CH2−)=0.76kJ·mol−1 and the contribution from fitted values calculated for the temperature, ΔsolHmθ (−CH2−)=0.90kJ·mol−1, at 298.15K, they are approximately equal. The values of the standard molar heat capacity of solution, ΔCp,mθ, and the specific heat capacity of solution, ΔCpθ, decrease with the increase of chain of methylene (–CH2–) of [Cnmim][OAc] (n=2,3).

Thermodynamics of LiFePO4 Solid-Phase Synthesis Using Iron(II) Oxalate and Ammonium Dihydrophosphate as Precursors

A detailed thermodynamic analysis and an experimental study of the thermolysis mechanism of Li2CO3 + NH4H2PO4 + FeC2O4 blends were performed from the viewpoint of the usage of these compounds for the LiFePO4 solid-phase synthesis. Thermodynamic calculations of the assumed chemical reactions have been done within a practically important (for LiFePO4 synthesis) temperature range of (25 to 900) °C. The thermodynamic parameters of the related compounds (Li2O, Li3PO4, (NH4PO3)4, NaFePO4, FePO4 2H2O, FePO4, and LiFePO4) were determined more precisely than earlier. The temperature dependences of changes in the standard Gibbs energy, standard enthalpy, standard entropy, and standard molar heat capacity for the chemical reactions in LiFePO4 synthesis were calculated. Various paths of oxalate decomposition may well proceed concurrently with the predomination of this or that path under slight changes in the experimental conditions. The formation of orthorhombic lithium orthophosphate Li3PO4 was detected just in a blend grinded at room temperature. Heating up to 360 °C results in full destruction of the reaction mixture; Li3PO4 in its activated state is a crystal component at this synthesis stage. Lithium orthophosphate structurally belonging to the same spatial Pnma group as the target product LiFePO4 is the basis of its synthesis.

Thermodynamic studies of CaLaFe11O19(s)

Thermodynamic studies on CaLaFe₁₁O₁₉(s) were carried out using Knudsen effusion mass spectrometry and calorimetry, viz. differential scanning calorimetry and high temperature oxide melt solution calorimetry. Standard molar Gibbs free energy of formation (Δ{sub f}G⁰{sub m}), enthalpy of formation and heat capacity (C⁰{sub ₚ,m}) of the compound were calculated as a function of temperature for the first time. C⁰{sub ₚ,m}(CaLaFe₁₁O₁₉) was determined and used for second law analysis, from which enthalpy and entropy of formation of the compound were calculated and the respective values are: Δ{sub f}H⁰{sub m}(298.15 K)/kJ mol⁻¹=-6057(±8) and S⁰{sub m}(298.15 K)/J K⁻¹ mol⁻¹=427(±5). Δ{sub f}H⁰{sub m}(298.15 K)/kJ mol⁻¹: -6055(±6) was also calculated using oxide melt solution calorimetry, which is in close agreement with the second law value. A heat capacity anomaly was also observed at T=684 K. A table of thermodynamic data from 298.15 K to 1000 K for CaLaFe₁₁O₁₉(s) was also constructed to represent an optimized set of data. - graphical abstract: Variation of standard molar heat capacities of CaLaF₁₁O₁₉(s) and MFe₁₂O₁₉(s) (M=Sr, Ba and Pb) as a function of temperature. Highlights: • Thermodynamic studies on CaLaFe₁₁O₁₉(s) were performed using KEQMS and solution calorimetry. • It was synthesized using gel combustion route and characterized by XRD technique.more » • The compound is magnetic in nature and shows a heat capacity anomaly at 684 K. • Thermodynamic table was constructed from 298 K to 1000 K.« less

Thermochemistry of α-D-xylose(cr)

The thermochemistry of α-D-xylose(cr) was studied by means of oxygen bomb calorimetry and a Physical Property Measurement System (PPMS) in zero magnetic field. The sample of α-D-xylose(cr) used in this study was one well-characterized by HPLC, Karl Fischer analysis, NMR, and by carbon dioxide analysis. The standard molar enthalpy of combustion was found to be ΔcHmo=−(2342.2±0.8) kJ·mol−1 at T=298.15K and at the standard pressure p°=0.1MPa. The standard molar heat capacity for α-D-xylose(cr) was measured with the PPMS over the temperature range 1.9001⩽T/K⩽303.66. At T=298.15K, Cp,mo=(178.1±1.8)J·K−1·mol−1. The values of Cp,mo were fit as a function of T by using theoretical and empirical models for appropriate temperature ranges. The results of these fits were used to calculate values of Cp,mo, the entropy increment Δ0TSmo, Δ0THmo, and Φmo=(Δ0TSmo-Δ0THmo/T) from T=0.5K to T =300K. Derived quantities for α-D-xylose(cr) are the standard molar enthalpy of formation ΔfHmo=−(1054.5±1.1) kJ·mol−1, the third law standard molar entropy Smo=(175.3±1.9)J·K−1·mol−1, and the standard molar Gibbs energy of formation ΔfGmo=−(750.5±1.0) kJ·mol−1. A comparison of values of ΔcHmo and Smo for the five-carbon aldoses demonstrated a striking similarity in the values of these respective properties for α-D-xylose(cr), D-ribose(cr), and D-arabinose(cr). Thermochemical network calculations were performed that led to values of the standard formation properties at T=298.15K for a variety of biochemical substances: D-xylose(aq), D-xylose−(aq), D-xylose2−(aq), D-lyxose(cr and aq), D-lyxose−(aq), D-xylulose(aq), xylitol(aq), 1,4-β-D-xylobiose(am and aq), and 1,4-β-D-xylotriose(am andaq).

Study on Enthalpy and Molar Heat Capacity of Solution for the Ionic Liquid [C2mim][OAc] (1-Ethyl-3-methylimidazolium acetate)

An acetic acid ionic liquid (AcAIL) [C2mim][OAc] (1-ethyl-3-methylimidazolium acetate) was prepared by the neutralization method. Using the solution-reaction isoperibol calorimeter, molar enthalpies of solution, ΔsolHm, for the ionic liquid [C2mim][OAc] with different molalities were measured in the temperature range from (288.15 to 308.15 ± 0.01) K with an interval of 5 K. In terms of Archer’s method, the standard molar enthalpies of solution, ΔsolHmθ, for [C2mim][OAc] were obtained in the temperature range of (288.15 to 308.15 ± 0.01) K. Plotting ΔsolHmθ against (T – 298.15) K, a good straight line was obtained, with the slope of the line being the standard molar heat capacity of solution, ΔCp,mθ = 411 J·K–1·mol–1, for [C2mim][OAc], and the specific heat capacity of solution, ΔCpθ = 2.4 J·g–1·K–1, was also obtained.

Standard molar volumes and heat capacities of aqueous solutions of sodium trifluoromethanesulfonate at temperatures up to 573 K and pressures to 28 MPa

Densities and heat capacities of aqueous solutions of sodium trifluoromethanesulfonate (sodium triflate) of concentrations from 0.025 to 0.3mol·kg−1 were measured with high temperature, high pressure custom-made instruments at temperatures up to 573K and at pressures up to 28MPa. Standard molar volumes and standard molar heat capacities were obtained via extrapolation of the apparent molar properties to infinite dilution. The results for volumetric properties are consistent with earlier literature data, but no previous measurements exist for heat capacities of sodium triflate at superambient conditions. The new data were used for calculating the standard molar volumes and heat capacities for the triflate anion and compared with the results for triflic acid that should be essentially identical within the expected error margins. At temperatures above 473K an effort was made to refine the processing of literature data for HCl(aq), taking into account its partial association, and subsequently to modify the value for Na+ ion calculated from the standard thermodynamic values of NaCl(aq) where its ion pairing was already considered. This approach yields reasonable agreement at high temperatures between the values for triflate ion calculated from its salt and those for triflic acid.

The Lu–Ru–O System: Thermodynamic properties and impedance measurements of the pyrochlore Lu 2Ru 2O 7(s)

The Gibbs free energy of formation of Lu 2Ru 2O 7(s) has been determined using solid-state electrochemical technique employing oxide ion conducting electrolyte. The reversible electromotive force (e.m.f.) of the following solid-state electrochemical cell has been measured: Cell : ( − ) Pt / Lu 2 O 3 s + Lu 2 Ru 2 O 7 s + Ru s / / CSZ / / O 2 p O 2 = 21 . 21 kPa / Pt + The Gibbs free energy of formation of Lu 2Ru 2O 7(s) from elements in their standard state, calculated by the least squares regression analysis of the data obtained in the present study, can be represented by: { Δ f G ° Lu 2 Ru 2 O 7 , s / kJ · mol − 1 ± 2 . 7 } = − 2513 . 7 + 0. 6265 · T / K ; 943 . 9 £ T / K £ 123 0 ) . Standard molar heat capacity C° p,m( T) of Lu 2Ru 2O 7(s), was measured using a heat flux type differential scanning calorimeter (DSC) in two different temperature ranges, from 127 K to 299 K and 307 K to 845 K. The heat capacity in the higher temperature range was fitted into a polynomial expression and can be represented by: C ° p , m ( Lu 2 Ru 2 O 7 s J . K − 1 · mol − 1 = 294 . 535 + 2 .0 · 1 0 − 4 T K − 49 .00 688 · 1 0 5 / T 2 K . The second law method gave the value of standard enthalpy of formation and entropy, of the compound from elements at 298.15 K. An oxygen potential diagram for the Lu–Ru–O system was computed based on the thermodynamic data obtained. Impedance measurements on Lu 2Ru 2O 7(s), suggests a semiconductor like behavior with low activation energy.

THE EFFECT OF ORIENTATIONAL DISORDER OF THE ANION IN CALCITE ON THE ARAGONITE (Pmcn) CALCITE (R3c) EQUILIBRIUMvr

A thermodynamic analysis of the order–disorder transition in calcite, based on a modified Bragg–Williams model, has been extended to include the first-order transition from aragonite to calcite, with a view to developing a quantitative understanding of the relative stability of calcite ( R 3 c ) and aragonite and, by extension, a mathematical description of the aragonite–calcite coexistence curve in the phase diagram for CaCO 3 . The thermodynamic model necessarily relies on some estimated values of thermal and calorimetric properties of the two structures. The predictions of our model depend largely on thermodynamically consistent extrapolations of known properties of calcite and (metastable) aragonite at 1 bar pressure and an estimated value for the temperature coefficient of the difference in standard molar heat capacities. Agreement with experimental results is good up to T c = 1240 K, the critical temperature for orientational disorder of the anion in calcite, which we assume to be independent of pressure. The effect of CO 3 orientational disorder is shown as an expansion of the stability field of calcite. The R 3 c → R 3 m second-order transition in calcite is also analyzed in light of this thermodynamic model. Assuming the existence of new calcite phases, or invoking CO 3 disorder, is not necessary to account for the observed curvature of the coexistence line between 600 and 800 K.

Calculating the standard values of the heat capacity of alkaline metal ions and iodide ions in a mixed N-methylpyrrolidone-water solvent at 298.15 K

A system of ionic components of \(\bar C_{p,i}^0 \) is proposed for the standard partial molar heat capacities \(\bar C_{p2}^0 \) of electrolytes in a mixed N-methylpyrrolidone (MP)-water solvent. The \(\bar C_{p,i}^0 \) values are calculated for Li+, Na+, K+, Rb+, Cs+, and I− ions in a mixed MP-water solvent at 298.15 K. The individual components of \(\bar C_{p,i}^0 \) values and their dependence on the solvent composition and ion size are considered.

Non-isothermal decomposition kinetics, heat capacity and thermal safety of 37.2/44/16/2.2/0.2/0.4-GAP/CL-20/Al/N-100/PCA/auxiliaries mixture

The specific heat capacity ( C p) of 37.2/44/16/2.2/0.2/0.4-GAP/CL-20/Al/N-100/PCA/auxiliaries mixture was determined with the continuous C p mode of microcalorimeter. The equation of C p with temperature was obtained. The standard molar heat capacity of GAP/CL-20/Al/N-100/PCA/auxiliaries mixture was 1.225 J mol −1 K −1 at 298.15 K. With the help of the peak temperature ( T p) from the non-isothermal DTG curves of the mixture at different heating rates ( β), the apparent activation energy (E k and E o) and pre-exponential constant ( A K) of thermal decomposition reaction obtained by Kissinger's method and Ozawa's method. Using density ( ρ) and thermal conductivity ( λ), the decomposition heat ( Q d, taking half-explosion heat), Zhang-Hu-Xie-Li's formula, the values ( T e0 and T p0) of T e and T p corresponding to β → 0, thermal explosion temperature ( T be and T bp), adiabatic time-to-explosion ( t TIad), 50% drop height ( H 50) of impact sensitivity, and critical temperature of hot-spot initiation ( T cr,hot spot) of thermal explosion of the mixture were calculated. The following results of evaluating the thermal safety of the mixture were obtained: T be = 441.64 K, T bp = 461.66 K, t Tlad = 78.0 s ( n = 2), t Tlad = 74.87s ( n = 1), t Tlad = 71.85 s ( n = 0), H 50 = 21.33 cm.