Recent developments in software related to stability constants determinations Peter Gans http://hyperquad.co.uk 07/12/2018 Recent developments ...

Overview Hyperquad: potentiometric and/or spectrophotometric data pHab: spectrophotometric data at given pH HypNMR: chemical shift data HypDH: calorimetric data HySS: speciation and simulation Stability constants CD Other software (L.D. Pettit) 07/12/2018 Recent developments ...

Hyperquad Developed in close collaboration with Antonio Sabatini and Alberto Vacca 5th generation program: Miniquad – Superquad – Hyperquad (DOS) – Hyperquad (Windows) Objective: to provide a reliable and fast means to derive stability constants from experimental data. 07/12/2018 Recent developments ...

Facilities More than one electrode Simultaneous treatment of potentiometric and spectrophotometric data Oxygen complexes Redox electrode data 07/12/2018 Recent developments ...

New features Greater interactivity New scale options New output viewer New update facility Calculation of stepwise constants Data in free format New Help file (HTML) Improved data import routines 07/12/2018 Recent developments ...

Hyperquad - Windows 07/12/2018 Recent developments ...

Output viewer 07/12/2018 Recent developments ...

pHab Treats potentiometric and spectrophotometric data together Uses [H+] (pH) from measurements rather than by calculation from TH as in Hyperquad Intended to facilitate model selection 07/12/2018 Recent developments ...

pHab example 07/12/2018 Recent developments ...

HypNMR Exchange-averaged chemical shifts used as data New data import wizard New display options New sample data sets 07/12/2018 Recent developments ...

Dimerisation Data by S. Roelens, University of Florence To be published 07/12/2018 Recent developments ...

Host-guest interactions Three views of the data (S. Roelens) 07/12/2018 Recent developments ...

HySS Code thoroughly revised Improved interactivity New module for apparent constants 07/12/2018 Recent developments ...

Interactivity 07/12/2018 Recent developments ...

Apparent constants 07/12/2018 Recent developments ...

Redox equilibria Oxidation of ammonia by chloramine Under investigation by T. Fyles, University of Victoria, B.C. The reagents are specified as NH3, ClO-, Cl- and H+ The species Cl2 is supposed to be a complex formed in the reaction ClO- + Cl- +2H+  Cl2 (species 0112) Similarly chloramine is formed in the redox reaction NH3 + ClO- + H+  NH2Cl + H2O (species(1101) Equilibrium constants can be derived from standard redox potentials. HySS can calculate the species distribution! 07/12/2018 Recent developments ...

Chloramines 07/12/2018 Recent developments ...

HypDH A program to derive both stability constants and standard reaction enthalpies from calorimetric (titration) data Released in preliminary form to selected colleagues, but no new results as yet. 07/12/2018 Recent developments ...

Stability constants CD A monograph on stability constants, their determination and uses in the form of an interactive CD Text, index, bibliography connected by links Includes: Mini-database – a subset of SC-database 20 Excel spreadsheets with simple calculations 10 Soleq tutorials Utility programs: HySS, SIT, GLEE, titration simulations Available here at 33% discount price of $120 (GBP 66) Details at: http://hyperquad.co.uk/Flier.htm 07/12/2018 Recent developments ...

Stability constants CD demonstration Table of contents Micro constants – exercise Weak acid – speciation, spreadsheet Challenge Index Zn2+ amalgam electrode – bibligraphy 07/12/2018 Recent developments ...

Other software Stability Constants Database 21,500 references covering 8,600 ligands a metal ions in whatever oxidation state pKa values for all ligands in the database Continuously updated For an upgrade write to scdbase@acadsoft.co.uk 07/12/2018 Recent developments ...

Ionic strength dependence Ancillary program using SIT theory or Pitzer parameters 07/12/2018 Recent developments ...

SIT Freeware available at http://www.acadsoft.co.uk/download/download.htm 07/12/2018 Recent developments ...

Soleq Teaches principles of: Created through a joint venture by: IUPAC Comm. V.5 Academic Software Demonstrates applications in: Environmental chemistry Medicinal chemistry Industrial chemistry Analysis Teaches principles of: Solution equilibria Redox reactions Complex formation Titrations Precipitation Features: Speciation software Buffer simulations Titration simulations Equilibrium database 07/12/2018 Recent developments ...

Soleq: a unique, interactive, learning resource A first in Chemistry A first in solution equilibria A first in Environmental Chemistry A joint venture project Project partners: Academic Software and IUPAC Principal writer: K.J. Powell (k.powell@chem.canterbury.ac.nz) Principal programmer: L.D. Pettit (lesp@acadsoft.co.uk) Demonstration downloads http://www.acadsoft.co.uk 07/12/2018 Recent developments ...