Complexation of Molybdenum(VI) with GLDA at Different Ionic Strengths

The interaction of the biodegradable ligand, l-glutamic acid N,N-diacetic acid tetrasodium salt (GLDA) with molybdenum(VI) was studied by determining stability constants at pH 6.00, T?=?298.15 K, and ionic strength 0.0992?<?I/mol·dm^?3?<?2.5689 of sodium chloride. The ionic strength dependence of the stability constants was fitted to both extended Debye–Hückel and specific ion interaction models. Job’s method confirmed the formation of one species, MoO₃GLDA^4?. The values of the stability constants are in agreement with the other data in the literature for the complex formation of aminopolycarboxylic acids with molybdenum(VI). Experimental data were obtained by using UV spectrophotometric method. The formation constant in pure water is 18.96?±?0.08 on the molal concentration scale.     

Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge

In the context of the SAMPL6 challenges, series of blinded predictions of standard binding free energies were made with the SOMD software for a dataset of 27 host–guest systems featuring two octa-acids hosts (OA and TEMOA) and a cucurbituril ring (CB8) host. Three different models were used, ModelA computes the free energy of binding based on a double annihilation technique; ModelB additionally takes into account long-range dispersion and standard state corrections; ModelC additionally introduces an empirical correction term derived from a regression analysis of SAMPL5 predictions previously made with SOMD. The performance of each model was evaluated with two different setups; buffer explicitly matches the ionic strength from the binding assays, whereas no-buffer merely neutralizes the host–guest net charge with counter-ions. ModelC/no-buffer shows the lowest mean-unsigned error for the overall dataset (MUE 1.29?<?1.39?<?1.50 kcal mol^?1, 95% CI), while explicit modelling of the buffer improves significantly results for the CB8 host only. Correlation with experimental data ranges from excellent for the host TEMOA (R² 0.91?<?0.94?<?0.96), to poor for CB8 (R² 0.04?<?0.12?<?0.23). Further investigations indicate a pronounced dependence of the binding free energies on the modelled ionic strength, and variable reproducibility of the binding free energies between different simulation packages.     

Spectrophotometric investigation of monobromo and dibromo complexes of copper(II) in methanolic medium

Complex formation between copper(II) and bromide in anhydrous methanol was investigated spectrophotometrically. At a constant copper(II) concentration of 3.0 x 10^?4M, Cu²⁺ and CuBr⁺ are at equilibrium for [Br^?] < 1.0 x 10^?3M while CuBr⁺ and CuBr₂ exist at equilibrium in the range of [Br^?] 2.0 x 10^?3 ?40 x 10^?3M. An isosbestic point at 235 nm indicated the equilibrium of Cu²⁺ and CuBr⁺ while a second isosbestic point at 290 nm showed the equilibrium of CuBr⁺ and CuBr₂. Stability constants for the formation of CuBr⁺ and CuBr₂ (K₁, and K₂, respectively) were determined as a function of ionic strength in the range 0.01–0.10. Log K₁ and log K₂ values at zero ionic strength were obtained by extrapolation of the plot of log K vs ionic strength, the values being 3.97 ± 0.01 and 2.31 ± 0.01.     

Estimation of the specific adsorption of I−, Br−, and Cl− ions in systems (Tl-Ga)/[N-methylformamide + 0.1m M KA + 0.1(1 − m) M KClO4] (KA is KCl, KBr, and KI) based on the analysis of two-dimensional pressure curves obtained by integration of differential capacitance

By means of an ac bridge, the differential capacitance vs. potential curves are measured in systems (Tl-Ga)/[N-MF + 0.1m M KI + 0.1(1 ? m) M KClO₄], (Tl-Ga)/[N-MF + 0.1m M KBr + 0.1(1 ? m) M KClO₄], and (Tl-Ga)/[N-MF + 0.1m M KCl + 0.1(1 ? m) M KClO₄] for the following fractions m of the surfaceactive anion: 0, 0.02, 0.05, 0.1, 0.2, 0.5, and 1. Based on the analysis of curves of two-dimensional pressure found by integrating the differential capacitance, it is shown that the data on the specific adsorption of anions I^?, Br^?, and Cl^? in the mentioned systems can be quantitatively described by the Frumkin isotherm. The main adsorption parameters of I^?, Br^?, and Cl^? anions at the (Tl-Ga)/N-MF interface are determined. It is found that on the (Tl-Ga)/N-MF interface, the same as on the (In-Ga)/N-MF interface, the adsorption energy of ions increases in the sequence Cl^? < Br^? < I^?, in contrast to the Ga/N-MF interface, where the energy increases in the reverse sequence: I^? ≈ Br^? < I^?. For all halide ions (Hal^?), the adsorption energy and the energy of metal-Halinteraction increase in the sequence (Tl-Ga) < (In-Ga) < Ga.     

The Effects of Caffeine Ingestion Before Passive Heat Loading on Serum Leptin Levels in Humans

We assessed the effects of ingesting caffeine before passive heat loading (PHL) on serum leptin and sweating response, which are both physiological responses associated with energy expenditure. The subjects were nine male university students (age, 24.1?±?3.5 years; height, 173.4?±?7.6 cm; weight, 69.2?±?5.7 kg; maximal oxygen consumption, 48.6?±?4.7 ml???kg^?1???min^?1). This study used a within-subject, random, crossover design. Tests were performed twice at the same time (2–5 p.m.) at a 1-week interval following 3 mg?kg^?1 caffeine ingestion (Caff-I) or not (No-Caff). PHL included a half bath in hot water (42?±?0.5 °C for 30 min) in a thermoneutral climate chamber (25?±?0.5 °C, 60?±?3 % relative humidity, <1 m/s air velocity). After PHL, blood levels of leptin and free fatty acids were significantly higher in the Caff-I compared to those in the No-Caff after PHL (P?<?0.01). Waist circumference and whole-body sweat loss volume were significantly higher in the Caff-I compared to those in the No-Caff (P?<?0.001). Mean active sweat gland density was significantly higher in the Caff-I compared to those in the No-Caff at 10 min during PHL (P?<?0.001). The results suggest that ingesting caffeine before PHL is more energy efficient than that of a single PHL.     

High-capacity NO2 denuder systems operated at various temperatures (298–473?K)

In this study, we investigated several coatings for high-temperature, high-capacity, and high-efficiency denuder-based NO₂ removal, with the scope to face the harsh conditions and requirements of automotive exhaust gas sampling. As first coating, we propose a potassium iodide (KI)/polyethylene glycol coating with a high removal efficiency (ε?>?98?%) for about 2?h and 50?ppm NO₂ at room temperature (298?K). At elevated temperatures (423?K), the initial capacity (100?ppmh) is decreased to 15?ppmh. Furthermore, this is the first proposal of the ionic liquid methyl-butyl-imidazolium iodide ([BMIm⁺][I^?]) as denuder coating material. At room temperature, this ionic liquid exhibits far greater capacity (300?ppmh) and NO₂ removal efficiency (ε?>?99.9?%) than KI. Nevertheless, KI exhibits a slightly (~10?%) higher capacity at elevated temperatures than [BMIm⁺][I^?]. Both coatings presented are suitable for applications requiring selective denuding of NO₂ at temperatures up to 423?K.     

Selective fluorometry of cytochrome c using glutathione-capped CdTe quantum dots in weakly basic medium

Glutathione-capped CdTe quantum dots (GSH-CdTe QDs) were synthesized in aqueous medium. Their interactions with proteins, especially three heme-containing proteins, were investigated over a broad pH range. At 6.0?<?pH?<?8.0, the fluorescence of the GSH-CdTe QDs can be effectively quenched by cytochrome c (Cyt. c) and hemoglobin, respectively. At pH?>?8.0, only cytochrome c quenched the fluorescence of the GSH-CdTe QDs, and no significant fluorescence changes were observed for hemoglobin or other proteins. Based on the distinct fluorescence response, a novel method has been developed for the selective determination of cytochrome c using GSH-CdTe QDs as the fluorescence probe at pH 9.0. Under optimum conditions, the linear range of the calibration curve is from 3.2?×?10^?8 to 2.4?×?10^?6?mol L^?1 and the detection limit is 3.0?×?10^?9?mol L^?1. The method has been applied to the determination of cytochrome c in three synthetic and real samples, and satisfactory results were obtained with QDs through selecting the proper pH value.     

Volumetric and Viscosity Properties for the Binary Mixtures of 1-Octyl-3-methylimidazolium Tetrafluoroborate with Butanone or Alkyl Acetates

In this work, densities and viscosities for the binary mixtures of 1-octyl-3-methylimidazolium tetrafluoroborate, [C₈mim][BF₄], with butanone, methyl acetate, ethyl acetate, propyl acetate and butyl acetate have been determined at 298.15?K. These data were used to calculate the excess molar volumes $ V_{m}^{\text{E}} $ and the viscosity deviations (ln??)^E for the mixtures. It is shown that values of $ V_{m}^{\text{E}} $ are negative, while those of (ln??)^E are positive in the whole concentration range. The $ V_{m}^{\text{E}} $ values show their minimum at the composition of x _IL ????0.3, and the (ln??)^E values exhibit a maximum at the same mole fraction. For the binary systems, the absolute values of $ V_{m}^{\text{E}} $ decrease in the order: butanone?>?methyl acetate?>?ethyl acetate?>?propyl acetate?>?butyl acetate, whereas those of (ln??)^E decrease in the order: methyl acetate?>?ethyl acetate?>?propyl acetate?>?butyl acetate?>?butanone. The results are discussed in terms of the ion?Cdipole interactions between cations of the ionic liquid and the organic molecules and hydrogen bonding interactions between anions of the ionic liquid and the organic compounds.     

Occurrence of synthetic hormones in sewage effluents and Langat River and its tributaries,Malaysia

This study investigated for the first time the occurrence of selected synthetic hormones including 17α-ethinylestradiol, levonorgestrel, norethindrone and cyproterone acetate in Malaysian tropical waters. Samples were collected from the effluents of five sewage treatment plants (STPs) and at seven stations along the Langat River in Selangor, Malaysia, and its main tributaries. Samples were extracted by solid phase extraction (SPE) and analyzed by liquid chromatography coupled with tandem mass spectrometry (LC-MS/MS). In Langat river samples, only levonorgestrel and cyproterone acetate were found at 50% and 3.3% frequency. The concentrations detected for levonorgestrel ranged from less than the method detection limit (<MDL) to 213?ng?L^?1 and from?<?MDL to 76?ng?L^?1 for cyproterone acetate. For the STP effluent samples, levonorgestrel was <MDL in all samples and the concentrations detected were in the range?<?MDL – 262?ng?L^?1 for cyproterone acetate,?<?MDL ?11336?ng?L^?1 for norethindrone and?<?MDL – 1898?ng?L^?1 for 17α-ethinylestradiol.     

Formation and Stability of Binary Complexes of Divalent Ecotoxic Ions (Ni, Cu, Zn, Cd, Pb) with Biodegradable Aminopolycarboxylate Chelants (dl-2-(2-Carboxymethyl)Nitrilotriacetic Acid, GLDA, and 3-Hydroxy-2,2′-Iminodisuccinic Acid, HIDS) in Aqueous Solutions

The protonation and complex formation equilibria of two biodegradable aminopolycarboxylate chelants {dl-2-(2-carboxymethyl)nitrilotriacetic acid (GLDA) and 3-hydroxy-2,2??-iminodisuccinic acid (HIDS)} with Ni²⁺, Cu²⁺, Zn²⁺, Cd²⁺ and Pb²⁺ ions were investigated using the potentiometric method at a constant ionic strength of I?=?0.10?mol·dm^?3 (KCl) in aqueous solutions at 25?±?0.1?°C. The stability constants of the proton?Cchelant and metal?Cchelant species for each metal ion were determined, and the concentration distributions of various complex species in solution were evaluated for each ion. The stability constants (log₁₀ K _ML) of the complexes containing Ni²⁺, Cu²⁺, Zn²⁺, Cd²⁺ and Pb²⁺ ions followed the identical order of log₁₀ K _CuL?>?log₁₀ K _NiL?>?log₁₀ K _PbL?>?log₁₀ K _ZnL?>?log₁₀ K _CdL for either GLDA (13.03?>?12.74?>?11.60?>?11.52?>?10.31) or HIDS (12.63?>?11.30?>?10.21?>?9.76?>?7.58). In each case, the constants obtained for metal?CGLDA complexes were larger than the corresponding constants for metal?CHIDS complexes. The conditional stability constants (log₁₀ $ K_{\text{ML}}^{'} $ ) of the metal?Cchelant complexes containing GLDA and HIDS were calculated in terms of pH, and compared with the stability constants for EDTA and other biodegradable chelants.     

Measurement and modeling of osmotic coefficients of aqueous solution of ionic liquids using vapor pressure osmometry method

Osmotic coefficients of binary mixtures containing an ionic liquid, (1-butyl-3-methylimidazolium tetrafluoroborate, [BMIm]BF₄, 1-ethyl-3-methylimidazolium ethyl sulfate, [EMIm]ES, and 1-butyl-3-methylimidazolium methyl sulfate, [BMIm]MS) with water were measured until about 3 molal concentrations using vapor pressure osmometry method (VPO) at temperature ranges 298.15–328.15 K and modeled using different electrolyte excess Gibbs free energy models including electrolyte non-random two liquids (NRTL), modified NRTL (MNRTL), mean spherical approximation NRTL (MSA-NRTL), non random factor (NRF), and extended Wilson models. The results show that osmotic coefficient data increase with increasing temperature. The calculated standard deviations of the studied systems show that the applicability of these models for the correlation of VLE properties of ionic liquid solutions. The average standard deviations for the models have the order σ(?) MNRTL < σ(?) Wilson < σ(?) NRTL < σ(?) MSA-NRTL < σ(?)NRF. The results show MNRTL model is able to reproduce experimental osmotic coefficients of aqueous solution of studied ionic liquids with good precision.     

Osmotic and Activity Coefficients of {yKCl+(1−y)MgCl2}(aq) at T=298.15 K

Isopiestic vapor-pressure measurements were made at the temperature 298.15 K for aqueous KCl + MgCl₂ solutions using KCl(aq) as the reference standard. The measurements for these ternary solutions were made at KCl ionic strength fractions of y=0.0, 0.1989, 0.3996, 0.5993, 0.7925 and 1.0 (with two additional sets at y=0.0, 0.2021, 0.3998, 0.6125, 0.8209 and 1.0) for the ionic strength range from 0.4014 to 6.2790 mol?kg^?1. Our results, and those from two previous isopiestic studies, were combined and used with previously determined parameters for KCl(aq) and those determined here for MgCl₂(aq) to evaluate mixing parameters for the Clegg-Pitzer-Brimblecombe model. These combined data were also used to determine the mixing parameters of the Scatchard model. Both sets of model parameters are valid for ionic strengths of I≤12.8 mol?kg^?1, where higher-order electrostatic effects have been included in the Clegg-Pitzer-Brimblecombe mixture model. The activity coefficients for KCl and MgCl₂ were calculated from these models and the results for KCl were compared to experimental data from Emf measurements. The Scatchard model interaction parameters were used for calculation of the excess Gibbs energy as a function of the ionic strength and ionic strength fraction of KCl. The Zdanovskii-Robinson-Stokes rule of linearity for mixing of isopiestic solutions was tested.     

Test of Hofmeister-like series of anionic headgroups: clouding and micellar growth

Phenomenon of clouding in charged micellar solutions is a fairly recent addition to conventional phenomenon shown by aqueous nonionic micelles. In this paper, we have tested a Hofmeister-like ordering of charged headgroups in the context of cloud point (CP) and micellar growth. For this purpose, we have used various combinations of surfactant (sodium dodecyl sulfate, SDS; sodium dodecylbenzene sulfonate, SDBS; sodium salts of α-sulfonato myristic acid methyl ester, MES; and α-sulfonato palmitic acid methyl ester, PES) and tetra-n-butylammonium bromide (TBAB). Different surfactant concentrations and TBAB concentrations are used and CP measurements have been performed. CP values were found in the order SDBS?<?SDS?<?PES?<?MES for the same concentration of surfactant and TBAB. This order has been discussed in the light of water affinities of interacting ionic species (i.e., surfactant headgroup and TBA⁺ counterion). The ordering was found similar for the case of micellar growth studied by dynamic light scattering (DLS). A bimodal distribution of aggregate size was found that transforms to giant aggregates at CP. The micelles of roughly 10-nm size convert to aggregates of 1 μm. The study has a few novelties: (1) headgroup dependence of CP, (2) micellar growth on heating, and (3) confirmation of Hofmeister-like series of headgroup.     

Quantitative determination of toluene,ethylbenzene, and xylene degradation products in contaminated groundwater by solid-phase extraction and in-vial derivatization

Benzylsuccinic acid (BSA) and methylbenzylsuccinic acids (mBSAs) are unambiguous indicators of anaerobic toluene and ethylbenzene/xylene degradation, and so the determination of these compounds in landfill leachates and contaminated groundwater is highly relevant. Samples were diluted to <0.8?mS?cm^?1 in order to reduce their ionic strength, and subsequently extracted through strong anion exchange disks, followed by simultaneous in-vial elution and methylation. A detection limit of 0.1?µg?L^?1 was obtained for 100?mL samples. Using this method, 19.3?µg?L^?1 of BSA was measured in a landfill leachate, and low µg?L^?1 levels of all of the mBSAs were measured in gasoline-contaminated groundwater. The results were compared with the findings of BSAs at 16 other contaminated sites, and BSAs as indicators of biodegradation were evaluated. The estimation of biodegradation rates based on parent hydrocarbons and BSA concentrations or ratios is questionable. However, the degradation products serve as good qualitative in situ indicators for anaerobic biodegradation in contaminated groundwater.     

Influence de la temperature et du gradient de vitesse sur la viscosite des solutions diluees de xanthane

The dependence of the relative viscosity of a dilute xanthan solution (0.4 g·l^?1) has been studied as a function of temperature (20–70°) and of the ionic strength of the solvent. When the rate of shear exceeds 100 sec^?1, the viscosity can be expressed as γ&#x030A; the exponent (n ? 1) varies with the polymer conformation. In aqueous solution in the absence or in the presence of added salt at a temperature above the melting temperature T_M (depending on the ionic strength of the solvent), the exponent (n ? 1) is ?0.285 and corresponds to the unordered conformation; at temperatures below T_M, the local helical conformation is rigid and (n ? 1) is ～ ?0.44 almost independent of the temperature.     

Immobilization of Aspergillus nidulans SU04 cellulase on modified activated carbon

The present study deals with the immobilization of Aspergillus nidulans SU04 cellulase onto modified activated carbon (MAC). The effect of contact time, cellulase concentration, MAC dosage, and temperature for maximum immobilization percentage and immobilization capacity is investigated. The equilibrium nature of immobilization is described by Langmuir and Freundlich isotherms. The kinetic data were tested using the pseudo first order. The activation energy of immobilization was evaluated to be 11.78?J?mol^?1. Results of the thermodynamic investigation indicate the spontaneity (?G <0), slightly endothermic (?H >0), and irreversible (?S >0) nature of the sorption process. Entropy and enthalpy were found to be 41.32 J?mol^?1?mg^?1 and 10.99?kJ?mol^?1, respectively. The Gibbs free energy was found to be ?22.79?kJ?mol^?1. At 80?rpm, 323?K, 2?h, 5?mg of MAC, immobilization capacity was 4.935?mg cellulase per mg of MAC from an initial cellulase concentration of 16?mg?ml^?1 with retention of 70% of native cellulase activity up to 10 cycles of batch hydrolysis experiments. The diffusion studies that were carried out revealed the reaction rate as ??mol?min^?1. At optimized conditions, immobilized cellulase had a higher Michaelis?CMenten constant, K _m of 1.52?mmol and a lower reaction rate, V _max of 42.2???mol?min^?1, compared with the free cellulase, the K _m and V _max values of which were 0.52?mmol and 18.9???mol?min^?1, respectively, indicating the affinity of cellulase for MAC matrix.     

Orthogonal array optimization of ionic liquid based dispersive liquid-liquid microextraction for toxic anilines in foods

A simple and rapid method of ionic liquid based dispersive liquid-liquid microextraction(DLLME) combining with high performance liquid chromatography(HPLC) was developed for the analysis of four toxic anilines in flour steamed bread and maize steamed bread.Several possible influential factors such as the type of ionic liquid and disperser solvent,extraction time,sample pH,ionic strength and the volume of ionic liquid and disperser solvent were optimized using single factor experiments and orthogonal array design(OAD) with OA 25(5 4) matrix.Analysis of variance(ANOVA) and percent contribution(PC) were used to investigate the significance of the factors of OAD.Sample pH and ionic strength are statistically demonstrated two chief factors.Under the optimum condition,the method exhibits a good linearity(r 2 > 0.99) over the studied range(50-1000 ng g 1) for anilines.The extraction factors and recoveries for the anilines in two kinds of steamed breads ranged between 34.1%-73.3% and 44.3%-95.3%,respectively.The limit of detections(LODs) and limit of quantitations(LOQs) ranged between 10-15 ng g 1 and 30-45 ng g-1.     

Sequestering ability of some chelating agents towards methylmercury(II)

A study on the interactions between CH₃Hg⁺ and some S, N and O donor ligands (2-mercaptopropanoic acid (thiolactic acid (H₂ TLA)), 3-mercaptopropanoic acid (H₂ MPA), 2-mercaptosuccinic acid (thiomalic acid (H₃ TMA)), d,l-penicillamine (H₂ PSH), l-cysteine (H₂ CYS), glutathione (H₃ GSH), N,N′-bis(3-aminopropyl)-1-4-diaminobutane (spermine (SPER)), 1,2,3,4,5,6-benzenehexacarboxylic acid (mellitic acid (H₆ MLT)) and ethylenediaminetetraacetic acid (H₄ EDTA)) is reported. The speciation models in aqueous solution and the possible structures of the complexes formed are discussed on the basis of potentiometric, calorimetric, UV spectrophotometric and electrospray mass spectrometric results. For the CH₃Hg⁺–S donor ligand systems, the formation of ML^1–z and MLH^2–z complex species is observed, together with a diprotonated MLH ₂ ^3–z species for CYS ^2?, PSH ^2? and GSH ^3? and the mixed hydrolytic one ML(OH)^?z for TLA ^2? and MPA ^2?. The dependence of the stability on ionic strength and on temperature is also analysed. In the other CH₃Hg⁺-L systems (L?=?MLT ^6?, SPER and EDTA ^4?), ML^1–z , MLH^2–z and MLH₂ ^3–z complex species are formed, together with the MLH₃ ^4–z species for SPER, the mixed hydrolytic ML(OH)^–z one for SPER and EDTA, and the M₂L^2–z for EDTA only. On the basis of the speciation models proposed, the sequestering ability of the ligands towards methylmercury(II) cation is evaluated. All S donor ligands show a good sequestering power (at 10^?11?mol?L^?1 level, in the pH range 4 to 8) following the trend MPA ^2??<?PSH ^2??<?GSH ^3??<?TLA ^2??<?CYS ^2??<?TMA ^3?, while significantly lower is the sequestering ability of MLT, SPER and EDTA (at 10^?3–10^?5?mol?L^?1 level, in the pH range 4 to 8).

Etude thermodynamique du systeme plomb—selenium par calorimetrie

The enthalpy of formation of PbSe liquid alloys was measured at nine temperatures by direct reaction calorimetry (drop method) for 0 < x_Se < 0.5 and 883 < T < 1365 K. The enthalpy of formation is strongly negative in the whole range investigated. It is not dependent on the temperature when x_Se < 0.3 but increases strongly with temperature when 0.3 < x_Se < 0.5 (ΔC_p,max ?90 J K^?1 mol^?1 at x_Se = 0.5).     

Studies on an ionic compound (3-ATz)+ (NTO)–: crystal structure, specific heat capacity, thermal behaviors and thermal safety

A new ionic compound (3-ATz)⁺ (NTO)^?C was synthesized by the reaction of 3-amino-1,2,4-triazole (3-ATz) with 3-nitro-1,2,4-triazol-5-one (NTO) in ethanol. The single crystals suitable for X-ray diffraction measurement were obtained by crystallization at room temperature. The crystal is monoclinic, space group p _2(1)/c with crystal parameters of a?=?0.6519(2)?nm, b?=?1.9075(7)?nm, c?=?0.6766(2)?nm, ???=?94.236(4)°, R ₁?=?0.0305 and wR ₂?=?0.0789. The thermal behaviors were studied, and the apparent activation energy and pre-exponential constant of the exothermic decomposition stage were obtained by Kissinger??s method and Ozawa??s method. The self-accelerating decomposition temperature is 505.40?K, and the critical temperature of the thermal explosion is obtained as 524.90?K. The specific heat capacity was determined with Micro-DSC method and the theoretical calculation method, and the standard molar specific heat capacity is 221.31?J?mol^?1?K^?1 at 298.15?K. The Gibbs free energy of activation, enthalpy of activation, and entropy of activation are 151.55?kJ?mol^?1, 214.52?kJ?mol^?1 and 122.44?J?mol^?1?K^?1. The adiabatic time-to-explosion of the compound was estimated to be a certain value between 5.0 and 5.2?s, and the detonation velocity (D) and pressure (P) were also estimated using the nitrogen equivalent equation according to the experimental density.