Orientation effect on sign and magnitude of excess thermodynamic functions of non electrolyte solutions at different temperatures (303.15 K, 308.15 K, and 313.15K)

2014 ◽  
Vol 31 (8) ◽  
pp. 1460-1469 ◽  
Author(s):  
Jareena Shaik ◽  
Manukonda Gowri Sankar ◽  
Dittakavi Ramachandran ◽  
Chintala Rambabu
Keyword(s):  
Thermodynamic Functions ◽  
Electrolyte Solutions ◽  
Orientation Effect ◽  
Different Temperatures ◽  
Excess Thermodynamic Functions

Experimental and Theoretical (ab initio and DFT) Analysis of UV-Vis Spectra, Thermodynamic Functions and Non-linear Optical Properties of 2-Chloro-3,4-Dimethoxybenzaldehyde

2015 ◽  
Vol 8 (2) ◽  
pp. 2122-2134
Author(s):  
Sarvendra Kumar ◽  
Rajesh Kumar ◽  
Jayant Teotia ◽  
M. K. Yadav
Keyword(s):  
Thermodynamic Functions ◽  
Title Compound ◽  
Density Functional ◽  
Structural Characteristics ◽  
Basis Sets ◽  
Ultraviolet Absorption Spectrum ◽  
Non Linear ◽  
Different Temperatures ◽  
Linear Optical Properties ◽  
Linear Optical

In the present work, UV- Visible spectra of 2-Chloro-3,4-Dimethoxybenzaldehyde (2,3,4-CDMB) compound  have been carried out experimentally and theoretically. The ultraviolet absorption spectrum of title compound in three solvents (Acetone, Diethyl Ether, CCl4) of different polarity were examined in the range of 200–500 nm. The structure of the molecule was optimized and the structural characteristics were determined by HF and DFT (B3LYP) methods with 6-31+G(d,p) and 6-311++G(d,p) as basis sets. The excitation energy, wavelength corresponds to absorption maxima () and oscillator strength (f) are calculated by Time-Dependent Density Functional Theory (TD-DFT) using B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) as basis sets. The electric dipole moment (μ), polarizability (α) and the first hyperpolarizability (β ) have been computed to evaluate the non-linear optical (NLO) response of the investigated compound by HF and DFT (B3LYP) with already mentioned basis sets. Thermodynamic functions of the title compound at different temperatures were also calculated.

scholarly journals Solubility of Butylated Hydroxytoluene (BHT) in Aqueous and Alcohol Solutions from 293.15 to 313.15 K

2014 ◽  
Vol 28 ◽  
pp. 48-58 ◽  
Author(s):  
Shipra Baluja ◽  
Kapil Bhesaniya ◽  
Rahul Bhalodia ◽  
Sumitra Chanda
Keyword(s):  
Gibbs Energy ◽  
Thermodynamic Functions ◽  
Butylated Hydroxytoluene ◽  
Solubility Data ◽  
Different Temperatures ◽  
Enthalpy And Entropy

The solubility of Butylated hydroxyl toluene in aqueous and alcohol solutions were determined at different temperatures (293.15 to 313.15) K. Using Van’t Hoff and Gibb’s equations, some thermodynamic functions such as Gibbs energy, enthalpy and entropy of dissolution, and of mixing of Butylated hydroxyl toluene in aqueous and alcohol solutions, were evaluated from solubility data. The solubility was greater in butanol and minimum in water. The enthalpies, entropy and Gibb’s energy of dissolution were positive for all solvents.

Correlation between global thermodynamic functions and experimental data in multicomponent heterogeneous systems

2016 ◽  
Vol 94 (2) ◽  
pp. 113-119 ◽  
Author(s):  
Igor Povar ◽  
Oxana Spinu
Keyword(s):  
Experimental Data ◽  
Thermodynamic Functions ◽  
Solid Phase ◽  
Heterogeneous Systems ◽  
Thermodynamic Characteristics ◽  
Alkaline Solutions ◽  
Precipitation Process ◽  
Mutual Transformation ◽  
Homogeneous Solutions ◽  
Different Temperatures

The correlation between global thermodynamic functions and such experimental data, which quantitatively characterize the precipitation–dissolution processes of sparingly soluble compounds, as the degree of precipitation and residual concentrations of the solid-phase components in saturated solutions under real conditions, taking into account the complex formation reactions, has been deducted. The paper intends also to introduce widely formal thermodynamic methods for forecasting the conditions of mutual transformation of solid phases through chemical synthesis by precipitation methods, optimization of coprecipitation methods, fractional precipitation from homogeneous solutions, and separation and analysis of chemical compounds. Within the method of residual concentrations, the thermodynamic parameters of the process of precipitating cadmium ions with potassium decanoate from acid and alkaline solutions for different temperatures were investigated. On the basis of the experimentally determined degree of precipitation and its dependence on temperature, the temperature coefficients and overall thermodynamic characteristics of the precipitation process ([Formula: see text], [Formula: see text], and [Formula: see text]) were determined. The optimum conditions of the investigated process of precipitation have been established.

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