JH suite

Empirical chemistry estimations package

© Alan Liška, Veronika Růžičková, Jiří Ludvík, 2017-2022

JH-suite (named according to Jaroslav Heyrovský) is a set of small codes enabling fast empirical estimations. Each individual program is written in X11-BASIC by Markus Hoffmann (https://github.com/kollokollo/X11Basic) and can be edited by users according to their needs.

Before use, please read the corresponding manual in the Documents/jh-suite/doc folder.

Description of the individual codes:

Banks-Burnop - boiling points of organic compounds

Bayless - protonization constants for inorganic acids

Bayless-Ricci - protonization constants for inorganic acids

Bell - protonization constants for inorganic oxo acids

Brown I - complex formation equilibria, parametrized hard & soft acid-base principle, inorganic ligands

Brown II - complex formation equilibria, parametrized hard & soft acid-base principle, organic ligands: amines, carboxylic acids and amino acids

Brown III - precipitation equilibria, parametrized hard & soft acid-base principle, inorganic species

Brown IV - redox equilibria, parametrized hard & soft acid-base principle, inorganic species

Brown-Stein - melting and boiling points of organic compounds

Cabani - hydration Gibbs energy

Clifford I - precipitation equilibria, electronegativity calculation scheme

Clifford II - precipitation equilibria, electronegativity calculation scheme

Dick - equilibria among amino acids and peptides

Edwards I - complex formation equilibria, parametrized hard & soft acid-base principle

Edwards I - rate constants of nucleophilic substitution on Pt(II)-centre

Eigen-Fuoss I - complex formation equilibria, outer sphere aducts

Eigen-Fuoss II - rate constants of outer sphere nucleophilic substitutions in complexes

Fuoss - complex formation equilibria, ion pairs

Hammett I - organic acids protonization constants

Hammett II - selected organic reactions rate coefficients

Hancock I - complex formation equilibria, parametrized hard & soft acid-base principle

Hancock II - complex formation equilibria, parametrized hard & soft acid-base principle, generalized for both small and large donor atoms

Jankowski - formation Gibbs energy of (bio)organic solutes

Joback - basic organic thermodynamic estimations

Klopman I - solubility of organic compounds in water

Klopman II - solubility of organic compounds in water

Marcus - redox potentials of elementary reactions

Mavrovouniotis - standard Gibbs energy of aqueous organic solutes

Misono I - complex formation equilibria, parametrized hard & soft acid-base principle

Misono II - complex formation equilibria, parametrized hard & soft acid-base principle

Pauling I - protonization constants of inorganic oxo acids, empirical rules

Pauling II - standard enthalpy of fussion of any compound in its standard state

Pedley - standard enthalpy of fussion of organic compounds

PCM - Partial Charge Model, calculation of atomic charges in any species - molecules, ions - based on electronegativity equalization principle

Polymer - thermodynamic, spectroscopic, mechanical and other properties of organic compounds and polymers from group contributions

Ricci - protonization constants for inorganic oxo acids, empirical rules

Sanderson - thermodynamic properties and charge distribution based on one of the broadest empirical calculation scheme

Simamora - melting and boiling points of organic compounds where no hydrogen-bonds are employed

Yamada - complex formation equilibria, parametrized hard & soft acid-base principle

Yingst - complex formation equilibria, parametrized hard & soft acid-base principle

Zhou - rate constants of e.g. acid-base reactions and other diffussion controlled processes

Zuman I-VII - polarographic half-wave potentials of organic compounds