Getting Started > Welcome to SPARC

Welcome to SPARC

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Welcome to SPARC

What is SPARC?

ARChem's physicochemical calculator, SPARC, uses computational algorithms based on fundamental chemical structure theory to estimate a wide variety of reactivity parameters strictly from molecular structure. This capability crosses chemical family boundaries to cover a broad range of organic compounds. Today the SPARC chemical modeling system is relatively mature and is used widely in academic, government and industrial laboratories.

 

SPARC Capabilities

Ionization pKa and Molecular Transformations

Microscopic ionization constants with full breakdown of all mechanistic contributions contributing to the final result

Full speciation as a function of pH. All molecular species presented as a function of pH and the corresponding Macroscopic pKa's determined with the species involved and their relative contributions displayed

Calculation of the relative concentrations of species at a given pH

Tautomeric constants and relative concentrations of tautomeric species

Full speciation as a function of pH including consideration of tautomeric species and hydration

Carbon (sp3) as an acid can be calculated

LogD (water/user solvent partitioning) as a function of pH

Non aqueous pKa can be calculated for any organic solvent that the user specifies

Gas phase pKa can be calculated

pKa in the presence of suspended solids defined by the user

Hydration constants for carbonyls and quinazo compounds

Hydrolysis rate constants for carboxylic acid esters in water and selected solvents

Hydrolysis rate constants for phosphorous acid esters in water

Batchmode pKa calculations using SMILES or SDF files

Molecular Properties (Solvent independent)

Vapor Pressure as a function of temperature

Boiling point as a function of ambient pressure

Diffusion coefficient (air and water) as a function of temperature and pressure

Molecular volume as a function of temperature

Density as a function of temperature

Refractive Index as a function of temperature

Polarizability

Electron affinity

Solubility as a function of pH

Molecular Properties (In any user defined solvent)

Henry's constant (gas/liquid partition constant) as a function of temperature

Solubility (includes crystal energy contributions) as a function of temperature

Activity coefficient as a function of temperature

Liquid/liquid partitioning including octanol/water Kow. The user can specifiy any two user defined solvents if desired. These can be calculated as a function of temperature

Reduction potential (E 1/2)

Batchmode for all physical properties

SPARC Web Services API

All of the above calculations (pKa, properties and batch) can be used through your own interface using the SPARC Web Services API

Full documentation and examples are given for you to access the calculator through common RESTful and web service interfaces