JH suite

© 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