scholarly journals Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of Two Molecular Descriptors at Both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at Infinite Dilution

Molecules ◽  
2017 ◽  
Vol 23 (1) ◽  
pp. 5 ◽  
Author(s):  
Rudolf Naef ◽  
William Acree
Keyword(s):  
Activity Coefficient ◽  
Infinite Dilution ◽  
Molecular Descriptors ◽  
Computer Algorithm ◽  
Group Additivity ◽  
Liquid Viscosity ◽  
General Computer

scholarly journals Application of a General Computer Algorithm Based on the Group-Additivity Method for the Calculation of two Molecular Descriptors at both Ends of Dilution: Liquid Viscosity and Activity Coefficient in Water at infinite Dilution

2017 ◽  
Author(s):  
Rudolf Naef ◽  
William E. Acree
Keyword(s):  
Activity Coefficient ◽  
Infinite Dilution ◽  
Goodness Of Fit ◽  
Cross Validation ◽  
Viscosity Coefficient ◽  
Computer Algorithm ◽  
Group Additivity ◽  
Liquid Viscosity ◽  
Fitting Method ◽  
Complete Breakdown

The application of a commonly used computer algorithm based on the group-additivity method for the calculation of the liquid viscosity coefficient at 292.15K and the activity coefficient at infinite dilution in water at 298.15K of organic molecules is presented. The method is based on the complete breakdown of the molecules into their constituting atoms, further subdividing them by their immediate neighbourhood. A fast Gauss-Seidel fitting method using experimental data from literature is applied for the calculation of the atom groups’ contributions. Plausibility tests have been carried out on each of the calculations using a 10-fold cross-validation procedure which confirms the excellent predictive quality of the method. The goodness of fit (Q2) and the standard deviation (σ) of the cross-validation calculations for the viscosity coefficient, expressed as log(η), was 0.9728 and 0.11, respectively, for 413 test molecules, and for the activity coefficient log(γ)∞ the corresponding values were 0.9736 and 0.31, respectively, for 621 test compounds. The present approach has proven its versatility in that it enabled at once the evaluation of the liquid viscosity of normal organic compounds as well as of ionic liquids.

Overview of Activity Coefficient of Thiophene at Infinite Dilution in Ionic Liquids and their Modeling Using COSMO-RS

2016 ◽  
Vol 55 (3) ◽  
pp. 788-797 ◽  
Author(s):  
Pranesh Matheswaran ◽  
Cecilia Devi Wilfred ◽  
Kiki A. Kurnia ◽  
Anita Ramli
Keyword(s):  
Ionic Liquids ◽  
Activity Coefficient ◽  
Infinite Dilution

Rapid Method to Determine Activity Coefficient at Infinite Dilution

1967 ◽  
Vol 31 (2) ◽  
pp. 123-126,a1
Author(s):  
Yasuo Hirose ◽  
Masashi Iino ◽  
Hitoshi Hiraiwa ◽  
Masamichi Hirata
Keyword(s):  
Activity Coefficient ◽  
Rapid Method ◽  
Infinite Dilution

Solvation effects on the conductivity of concentrated electrolyte solutions

1976 ◽  
Vol 54 (18) ◽  
pp. 2953-2966 ◽  
Author(s):  
Douglas E. Goldsack ◽  
Raymond Franchetto ◽  
Arlene (Anttila) Franchetto
Keyword(s):  
Activity Coefficient ◽  
Alkali Halide ◽  
Infinite Dilution ◽  
Electrolyte Solutions ◽  
Molar Conductance ◽  
The Other ◽  
Solvation Number ◽  
Parameter Equation ◽  
Conductance Data ◽  
Halide Salts

The Falkenhagen–Leist–Kelbg equation for the conductivity of electrolyte solutions has been extended to include the effect of solvation on the concentration of the salt. Two equations have been derived, both of which have only two freely adjustable parameters at any temperature: Λ0 the molar conductance of the salt at infinite dilution and H0, a solvation number parameter for the salt. In one of these equations H0 is assumed to be independent of concentration. In the other, H0 is assumed to be dependent on concentration and an explicit concentration dependent formula is derived for H0. Conductance data for the alkali halide salts in the 0.5 to 10 m concentration range and 0 to 60 °C temperature range were found to be adequately reproduced by both these equations, but with the variable hydration parameter equation yielding better fits to the data. The H0 parameters from the fixed hydration parameter equation are found to be similar to those obtained from the analysis of activity coefficient and other data whereas the variable hydration parameter equation yields H0 parameters which are much larger.

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