Contents ADF COSMO-RS Manual
Table of Contents
Introduction
.. COSMO-RS 2012
.. COSMO-RS GUI
COSMO-RS
.. Theory
.. Calculation of properties
COSMO result files
.. ADF COSMO calculation
.. MOPAC COSMO calculation
The COSMO-RS program
.. Running the COSMO-RS program
.. COSMO-RS and COSMO-SAC parameters
.. Compounds
.. Temperature
.. Pressure
.. Molar fractions and mass fraction
.. Properties
.. Analysis
COSMO-RS command line utilities
References
Keywords
Index
Keywords
-- page with Keywords
COMPOUND
COSMOSAC
CRSPARAMETERS
DISPERSION
MASSFRACTION
PRESSURE
PROPERTY activitycoef
PROPERTY binmixcoef
PROPERTY boilingpoint
PROPERTY compositionline
PROPERTY flashpoint
PROPERTY logp
PROPERTY sigmapotential
PROPERTY sigmaprofile
PROPERTY solubility
PROPERTY ternarymix
PROPERTY vaporpressure
SACPARAMETERS
TECHNICAL
TEMPERATURE
Index
-- page with Index
.cos file
.coskf file
.cosmo file
.t21 file
activity coefficients
ADF COSMO calculation
ADF COSMO settings
binary mixture
boiling point
calculation of properties
cavity construction
combinatorial term
composition line
compounds
COSKF file
COSMO accuracy
COSMO cavity construction
COSMO file
COSMO result file
COSMO-RS parameters
COSMO-RS program
COSMO-RS theory
COSMO-SAC parameters
COSMO-SAC theory
COSMO-SAC
cosmo2kf
element specific parameters
excess energies
execution of COSMO-RS
fast approximation
flash point
Henry's law constants
hydrogen bond interaction
infinite dilute
kf2cosmo
LLE binary mixture
LLE diagram
LLE ternary mixture
log P
mass fractions
molar fractions
MOPAC COSMO file
MOPAC COSMO settings
Octanol/Water partition coefficients
partition coefficients
pKa values
sigma potential
sigma profile
solubility
solvation energies
solvent boiling point
solvent flash point
solvent vapor pressure
ternary mixture
theory COSMO-RS
theory COSMO-SAC
vapor pressure
VLE binary mixture
VLE diagram
VLE ternary mixture
ADF COSMO-RS Manual
Table of Contents
Introduction
COSMO-RS 2012
COSMO-RS GUI
COSMO-RS
Theory
Calculation of properties
COSMO result files
ADF COSMO calculation
MOPAC COSMO calculation
The COSMO-RS program
Running the COSMO-RS program
COSMO-RS and COSMO-SAC parameters
Compounds
Temperature
Pressure
Molar fractions and mass fraction
Properties
Analysis
COSMO-RS command line utilities
References
Keywords
Index
85.10.201.17
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