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General
Introduction
Release 2019
COSMO-RS, COSMO-SAC, UNIFAC
COSMO-RS theory
COSMO-RS combinatorial term
Fast approximation for COSMO-RS calculations
Temperature dependent hydrogen bond interaction
COSMO-SAC 2013-ADF, 2016-ADF, DHB-ADF
UNIFAC theory
Residual term
Combinatorial term
Calculation of properties
COSMO result files
ADF COSMO calculation
ADF COSMO settings
Atomic cation or anion
Accuracy
Cavity construction
ADFCRS-2018 Database
ADFCRS-2010
ADFCRS-IL-2014
ADFCRS-POLYMERS-2019 Database
Fast Sigma: a QSPR method to estimate COSMO sigma-profiles
Introduction
Input options
GUI Input
Examples
MOPAC COSMO calculation
The COSMO-RS program
Running the COSMO-RS program
COSMO-RS and COSMO-SAC parameters
COSMO-RS general parameters
COSMO-RS element specific parameters
COSMO-SAC general parameters
COSMO-SAC element specific parameters
Technical and accuracy parameters
Compounds
Temperature
Pressure
Molar fractions and mass fraction
Properties
Vapor pressure
Boiling point
Solvent flash point
Partition coefficients (LogP)
Activity coefficients solvent and solute
Solubility
Binary mixture (VLE/LLE)
Ternary mixture (VLE/LLE)
Solvents s1 - s2 Composition Line
Analysis
Sigma profile
Sigma potential
Polymers with COSMO-RS(-SAC)
Additional properties/units for polymer systems
Average molecular weight
Mole fractions of the monomers and polymers
x(monomer)
x(polymer)
Weight- and volume-fraction activity coefficients
Flory-Huggins parameter
Modified combinatorial term
General application guidelines/warnings
Downloading the ADFCRS-POLYMER-2019 database
Tutorial on polymer calculations
The UNIFAC program
Compound Input
Basic Input
Physical Property Input
Program Input
List of possible input flags
Examples of general program flags
-t
-temperature
-n
-preset
Templates
ACTIVITYCOEF
LOGP
PURESOLUBILITY
SOLUBILITY
PUREVAPORPRESSURE
VAPORPRESSURE
BINMIXCOEF
TERNARYMIX
Pure compound property prediction
Introduction
Available properties
Running the Property Prediction program
Index of property keys
General warnings
Equations for temperature-dependent properties
VPM1
: liquid vapor pressure
Solvent Optimization
Introduction
Problem types
Running the Solvent Optimization program
Examples
Solubility
Liquid-liquid extraction
Guidelines for difficult problems
Differences from standard implementations
Scripting with COSMO-RS
ADFprep: construct an ADF COSMO results file
CRSprep: generate (multiple) COSMO-RS jobs
ADFreport: generate report
KF utilities for COSMO-RS
KF browser
kf2cosmo and cosmo2kf
pkf, cpkf, dmpkf, udmpkf
Scripting Examples
COSMO result files
COSMO-RS parameters and analysis
Set pure compound parameters
The sigma profile and the sigma potential
COSMO-RS properties
Step 2: Vapor pressure
Step 3: Boiling point
Step 4: Flash point
Step 5: Activity coefficients, Henry coefficients, Solvation free energies
Step 6: Partition coefficients (log P)
Step 7: Solubility
Step 8: Binary mixtures VLE/LLE
Step 9: Ternary mixtures VLE/LLE
Step 10: A composition line between solvents s1 and s2
The COSMO-RS compound database
4.2 Octanol-Water partition coefficients (log P
OW
)
4.3: Henry’s law constants
4.4: Solubility of Vanillin in organic solvents
4.5: Binary mixture of Methanol and Hexane
4.6: Large infinite dilution activity coefficients in Water
4.7: Parametrization of ADF COSMO-RS: solvation energies, vapor pressures, partition coefficients
4.8: COSMO-SAC 2013-ADF
pKa values
Polymers
Required Citations
General References
Solvent Optimizations
External programs and Libraries
References
Keywords
COSMO-RS
Documentation
/
COSMO-RS
/
Index
Index
Symbols
|
A
|
B
|
C
|
E
|
F
|
H
|
I
|
K
|
L
|
M
|
O
|
P
|
Q
|
S
|
T
|
U
|
V
Symbols
.compkf file
.cos file
.coskf file
.cosmo file
.t21 file
A
activity coefficients
ADF COSMO calculation
ADF COSMO settings
ADFCRS-2010
ADFCRS-2018
ADFCRS-IL-2014
ADFCRS-POLYMERS-2019
adfprep module
adfreport module
B
binary mixture
boiling point
C
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 program crs
COSMO-RS theory
COSMO-SAC
COSMO-SAC 2013-ADF
COSMO-SAC 2013-ADF parameters
COSMO-SAC 2016-ADF
COSMO-SAC DHB-ADF
COSMO-SAC parameters
COSMO-SAC theory
cosmo2kf
crsprep module
E
element specific parameters
examples
excess energies
execution of COSMO-RS
execution of UNIFAC
,
[1]
,
[2]
F
fast approximation
Fast Sigma COSMO file
Fast Sigma COSMO settings
flash point
Flory-Huggins parameter
H
Henry's law constants
hydrogen bond interaction
I
infinite dilute
K
kf2cosmo
L
liquid-liquid extraction
LLE binary mixture
LLE diagram
LLE ternary mixture
log P
M
mass fractions
molar fractions
MOPAC COSMO file
MOPAC COSMO settings
O
Octanol/Water partition coefficients
optimizing solubility
optimizing the solvent
P
partition coefficients
pKa values
polymer sigma-profile
polymers
property prediction
pure compound properties
Q
QSPR COSMO file
S
scripting examples
sigma potential:
sigma profile
solubility
solvation energies
solvent boiling point
solvent flash point
solvent optimization
solvent vapor pressure
T
ternary mixture
theory COSMO-RS
theory COSMO-SAC
theory UNIFAC
Tuorial Polymers
Tutorial COSMO result files
Tutorial COSMO-RS compound database
Tutorial COSMO-RS properties
Tutorial parameters and analysis
Tutorial pKa values
U
UNIFAC
UNIFAC program
UNIFAC program unifac
V
vapor pressure
VLE binary mixture
VLE diagram
VLE ternary mixture