Objectives: This study was designed to investigate the correlation between THERMODYNAMIC PARAMETERS, ideal solubility and some pharmacokinetic PARAMETERS of the compounds.Methods: For THERMODYNAMICs analysis, 5 mg of pure drug was weighed in a aluminum pan. THERMODYNAMIC PARAMETERS were used for determination of ideal solubility. Correlation between ideal solubility and physicochemical and pharmacokinetic PARAMETERS was investigated.Results: The results indicated that there is a linear correlation between ideal solubility and permeability with R=0.8. There are also meaningful correlation between ideal solubility and other physicochemical and pharmacokinetic PARAMETERS.Conclusion: This investigation revealed that the ideal solubility could be an appropriate parameter for prediction of drugs pharmacokinetics.

Designing synchronic recovery cycle was very complex due to existence two different recovery cycle power which was related to retrievers boiler. And any changes in designing directly were eclipsed power, efficiency, and costs, and many other variables. Researchers always was tied to indicating a way for optimizing properties and different sections (parts) of synchronic recovery cycles, but complete reviewing cycle was less considered due to unique complexities. In this article, we are considered to complete modeling synchronic recovery cycle, indicating the results of energy analysis, exergy of defining appropriate fitness function and then optimizing the model which was indicated by powerful instruments of genetic algorithm. Also, the accuracy of calculated results was proved by comparing with practical cycle results of biklent university. It was necessary to say that in this research, for the first time, has been optimized complete cycle synchronic recovery by genetic algorithm.

The electro-oxidation of valacyclovir has been studied at a glassy carbon electrode in phosphate buffer media by using cyclic voltammetric technique. Effects of anodic peak potential (Epa), anodic peak current (ipa), pH and heterogeneous rate constant (ko) have been discussed, single irreversible voltammogram was observed. The effects of scan rate, pH, concentration and temperature were evaluated. The electrode processes were shown to be diffusion controlled and irreversible involving adsorption effects. The electro-oxidation product of valacyclovir has been identified by MALDI2-((2-amine-6, 8-dioxo-7, 8-dihydro-3H-purin9(6H)-yl)methoxy)ethyl2-amino-3-methylbutanoate), involving 2-electron and 2-porton oxidation. THERMODYNAMIC PARAMETERS such as activation energy Ea=27. 51 kJmol-1, enthalpy Δ H#=25. 03 kJmol-1, entropy Δ S#=-284. 8 JK-1mol-1, Gibbs free energy Δ G#=109. 9 kJmol-1 and Arrhenius factor, logA=-2. 08 and analytical PARAMETERS linearity range 5. 0×10-3 to 7. 5×10-5 M, LOD=1. 44 μ M, LOQ=4. 83 μ M and RSD=5. 26% were calculated and presented.

Acetohydroxamic Acid, CH3CONHOH,Forms Highly Stable Complexes With Vanadium (V) And Vanadium (IV) In 1:1, 1:2 And 1:3 Mole Ratios. The Stability of These Complexes Can Be Determined In Terms Of THERMODYNAMIC PARAMETERS; ΔG, ΔH And ΔS, The Preliminary Data, Obtained Through Ph Titration At Various Temperatures, Was Processed And Analyzed By The Computer Program BEST For The Refinement Of Graphically Calculated Log b values. Graphs Of In b Versus L/t, Gave A Straight Line, With A Slope –ΔH/R And Intercept ΔS/R. Enthalpy And Free Energy Changes For V(V) Complexes Were Found In The Order Of M L > M L2 > M L3 With A Negative Sign. Whereas Entropy Change Was Found To Be In The Same Order But Positive, For Vanadium (IV) Acetohydroxamic Acid Complexes, The Order Of ΔG, ΔH And ΔS Was M L > ML3 > ML2. The ΔS Is Most Positive For A 1:1 Complex, While ΔG And ΔH Are More Negative For The Same.

Calculation of excess quantities of ethylene glycol + water binary fluid systems at seven absolute temperatures (293. 15 to 353. 15) K from experimentally determined values of density and shear viscosity were presented in previous work. The examination of related functions beside the quality of correlation from several equations on these experimental values has also been reported. Considering the quasi-equality between Arrhenius activation energy of viscosity Ea and the enthalpy of activation for viscous flow  H*, over with their individual's contribution separately we can define partial molar activation energy Ea1 and Ea2 for ethylene glycol with water respectively. Correlation between Arrhenius PARAMETERS also shows desirable Arrhenius temperature. Comparison to the vaporization temperature in the fluid vapor equilibrium, and the limiting corresponding partial quantities permit us to predict value of the boiling points of the pure constituents. New empirical equations to estimate the boiling point are developed.

In the present work, DFT calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using B3LYP/6-311++G** calculations. In addition, molecular PARAMETERS, IR frequencies and relative energies are extracted for all tautomers. The existence of aromatic ring, keto tautomer (versus enol tautomer), N-H bond (versus C-H bond) and C=N double bond (versus N=N double bond) are stabilizing factors in relative stabilities of tautomers. Calculation of vibrational frequencies showed that, in accordance with reported values, intramolecular hydrogen bond (existed in some tautomers) decreased the value of OH frequency. The solvent effects on relative stabilities of tautomers are calculated. The relative stabilities of all the tautomers in acetone, tetrahydrofurane and chloroform (in all solvents, except water) were relatively the same as those in the gas phase. In addition, a nearly good relationship is found between dipole moments of tautomers and their DGsolv in chloroform. This relation shows that by increasing the dipole moment, the absolute amount of DGsolv in chloroform increases.

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) andarmchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density FunctionalTheory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G*level of theory have been used to determine and compare electronic properties, natural charge and chemicalshielding tensors of nanotubes. The chemical shielding tensors were calculated using GIAO method to obtainstructural information and dynamic behavior for optimal boron nitride and aluminum nitride nanotubestructures. Also, THERMODYNAMIC functions for the boron nitride nanotube (9, 9-5) and the aluminum nitridenanotube (9, 9-5) in the gas phase were carried out with using the B3LYP method and 6-31g* basis set. It issignificant that all of NMR PARAMETERS and geometrical properties of both nanotubes were determined in 5layers.

Removal of phosphorous for control of eutrophication in receiving water is necessary and of great concern for environmental protection. In this work, weak anion exchange resin with OH- was used for removal of phosphorous from model solution. All experiments were conducted in a batch system. Various PARAMETERS such as pH, initial phosphorous concentration, solution temperature, resin dosage and reaction time were studied. High removal was observed at pH 5. After 150 minute reaction time at pH 5 and 0.5 g/L of adsorbent, phosphorous concentration decreased form initial concentrations of 5, 10 and 15 mg/L to below 0.8 mg/L. Experimental data was best fitted onto pseudo-second order model. In addition it was found that film diffusion model is the main rate controlling step in this reaction. THERMODYNAMIC studies demonstrated that removal of phosphorous is an exothermic reaction and randomness in solid-liquid surface during sorption process.

In this work, the preparation of activated carbons from agricultural product, the fenugreek seeds by two approaches, chemical and microwave activation methods were studied. The characterization of carbon materials were carried out using different techniques such as Fourier Transform Infrared Spectroscopy (FTIR), Scanning Electron Microscopy (SEM), Thermo Gravimetric Analysis (TGA), X-Ray Diffraction (XRD). Adsorption experiment was carried out for the adsorption of two different basic dyes, Methylene Blue (MB) and Crystal Violet (CV) under varying conditions such as concentration, agitation time and temperature. The data acquired from concentration variation were found to fit well with Langmuir and also Freundlich isotherms. Kinetic studies revealed the fact that the system followed second order adsorption rate. THERMODYNAMIC PARAMETERS such as Δ H≠ , Δ S≠ and Δ G≠ were calculated from the obtained data on adsorption at different temperature.