ADFCRS-2018 Database
********************

The COSMO-RS Database ADFCRS-2018 contains 2560 compounds. This
database combines the COSMO-RS database ADFCRS-2010, the ionic liquid
database ADFCRS-IL-2014, and some extra compounds.

Follow the COSMO-RS GUI Tutorial on the COSMO-RS compound database for
more information on how to download and install the zipped COSMO-RS
Database ADFCRS-2018
https://downloads.scm.com/Downloads/packages/ADFCRS/ADFCRS-2018.5.zip,
and how to use it.

The database contains CAS Registry Numbers. CAS Registry Number is a
Registered Trademark of the American Chemical Society.

Note:

  **Update on ADFCRS-2018-5** Compounds containing hydrogen bond atoms
  have been updated to include the hydrogen bond center (hbc). The hbc
  is determined from the local minima of the molecular electrostatic
  potential (MESP) computed from the Densf calculation. This update is
  necessary for utilizing the COSMO-SAC DHB-ADF MESP method.

Note:

  **Update on ADFCRS-2018-4** Some compounds have been updated with
  the correct CAS number and SMILES. Upon updating the SMILES, the
  coskf file has been rerun.


Update on ADFCRS-2018-4
^^^^^^^^^^^^^^^^^^^^^^^

+--------------------------------+------------------------------------------------------------------------------------------------------+
| File Name                      | Corrected SMILES/CAS number                                                                          |
|================================|======================================================================================================|
| 2-Mercaptobenzothiazole.coskf  | S=C1SC=2C=CC=CC2N1                                                                                   |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 2-Hydroxypyridine.coskf        | O=C1C=CC=CN1                                                                                         |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 2-Hydroxynicotinic_acid.coskf  | O=C(O)C1=CC=CNC1=O                                                                                   |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 2-Hydroxy-6-methylnicotinic_a  | O=C(O)C1=CC=C(NC1=O)C                                                                                |
| cid.coskf                      |                                                                                                      |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Chloropyrifos.coskf            | S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC                                                                  |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Phosphorus_pentasulfide.coskf  | P12(=S)SP3(=S)SP(=S)(S1)SP(=S)(S2)S3                                                                 |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| tert-Dodecyl_mercaptan.coskf   | CC(C)C(C)(C)C(C)(C)C(C)(C)S                                                                          |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Hypophosphorous_acid.coskf     | O=[PH2]O                                                                                             |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Perfluoro-n-hexadecane.coskf   | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(                                |
|                                | F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F                                                        |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Dehydroabietylamine.coskf      | CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN)C                                                 |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 4-Methyl-1H-imidazole.coskf    | CC1=CN=CN1                                                                                           |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Cellobiose.coskf               | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O )O)O)CO)O)O)O)O                |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Triolein.coskf                 | O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=C CCCCCCCC                       |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Perfluoro-n-dodecane.coskf     | FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)( F)C(F)(F)C(F)(F)F              |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 1,2-ethane_diphosphonic_acid.  | O=P(O)(O)CCP(=O)(O)O                                                                                 |
| coskf                          |                                                                                                      |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Trilinolein.coskf              | C(OC(CCCCCCC/C=CC/C=CCCCCC)=O)(COC(CCCCCCC/C=CC/C=CCCCCC)=O)COC(CCCCC CC/C=CC/C=CCCCCC)=O            |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| Tetramantane.coskf             | C123C4C5C67C(C1C8C(C4CC(C2)C8)C6)C9C(C3)C5CC(C7)C9                                                   |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 2-Ethyl-1-hexanol.coskf        | OCC(CC)CCCC                                                                                          |
+--------------------------------+------------------------------------------------------------------------------------------------------+
| 4-Bromobenzoic_acid.coskf      | 586-76-5                                                                                             |
+--------------------------------+------------------------------------------------------------------------------------------------------+


ADFCRS-2010
===========

The COSMO-RS Database ADFCRS-2010 contains 1892 compounds, mostly
solvents and small molecules. This database consists of ADF COSMO
result (.coskf) files, which are results of ADF quantum mechanical
calculations using COSMO, with settings suitable for use in our COSMO-
RS module. The geometries have been optimized with ADF. This database
makes the COSMO-RS functionality much easier and faster (the time-
consuming DFT step is already done ..) to use.

The starting point for this database was a database of structures made
by Prof. Sandler's group at the University of Delaware. The work of
the Sandler group is based in part on earlier work by the group of
Prof. Liu at Virginia Technical University, reported in these papers:

Mullins, E.; Oldland, R.; Liu, Y.A.; Wang, S.; Sandler, S.I.; Chen,
C.-C.; Zwolak, M.; Seavey, K.C. *Sigma-Profile Database for Using
COSMO-Based Thermodynamic Methods.* Ind. Eng. Chem. Res. 2006, 45
(12), 4389-4415.

Mullins, E.; Liu, Y.A.; Ghaderi, A.; Fast, S.D. *Sigma Profile
Database for Predicting Solid Solubility in Pure and Mixed Solvent
Mixtures for Organic Pharmacological Compounds with COSMO-Based
Thermodynamic Methods.* Ind. Eng. Chem. Res. 2008, 47 (5), 1707-1725.

Phillips, K.L.; Sandler, S.I.; Greene, R.W.; Di Toro, D.M. *Quantum
Mechanical Predictions of the Henry's Law Constants and Their
Temperature Dependence for the 209 Polychlorinated Biphenyl
Congeners.* Environ. Sci. Technol. 2008, 42 (22), 8412-8418.

All structures in the database ADFCRS-2010 differ from those in the
papers above, as they are the result of ADF geometry optimizations.


ADFCRS-IL-2014
==============

Ionic liquids (ILs), usually consisting of a large organic cation and
a small inorganic polyatomic anion, have attracted considerable
attention due to their unique thermophysical properties. The low vapor
pressure and high conductivity of these molten salts combined with
highly tunable properties, have resulted in highly diverse
applications across many different fields in chemistry, materials
science (battery electrolytes), chemical engineering (gas sorption and
purification), and many more.

The COSMO-RS ionic liquid database ADFCRS-IL-2014 contains 80 cations
and 56 anions. This ADFCRS-IL-2014 database consists of ADF COSMO
result (.coskf) files, from standard ADF quantum mechanical
calculations, as described in COSMO-RS GUI Tutorial: COSMO result
files.

SCM gratefully acknowledges Prof. Zhigang Lei's research group (State
Key Laboratory of Chemical Resource Engineering, Beijing University of
Chemical Technology, China) for providing the ionic liquid database as
well as the corresponding tutorial.

The work of Zhigang Lei group based on the COSMO-RS model using the
ADF software is listed as follows:

Z. Lei, C. Dai, J. Zhu, B. Chen, *Extractive distillation with ionic
liquids: A review*, AIChE Journal 60, 3312 (2014)

Z. Lei, C. Dai, B. Chen, *Gas solubility in ionic liquids*, Chemical
Reviews 14, 1289 (2014)

Z. Lei, J. Han, Q. Li, and B. Chen, *Process Intensification on the
Supercritical Carbon Dioxide Extraction of Low-Concentration Ethanol
from Aqueous Solutions*, Industrial Engineering Chemistry research 51,
2730 (2012)

Z. Lei, J. Han, B. Zhang, Q. Li, J. Zhu, and B. Chen, *Solubility of*
CO_2 *in Binary Mixtures of Room-Temperature Ionic Liquids at High
Pressures*, Journal of Chemical Engineering data 57, 2153 (2012)

Z. Lei, C. Dai, X. Liu, L. Xiao, and B. Chen, *Extension of the UNIFAC
Model for Ionic Liquids*, Industrial Engineering Chemistry research
51, 12135 (2012)

Z. Lei, C. Dai, Q. Yang, J. Zhu, and B. Chen, *UNIFAC model for ionic
liquid*-CO (H_2 ) *systems: An experimental and modeling study on gas
solubility*, AIChE Journal (2014), DOI: 10.1002/aic.14606


ADFCRS-POLYMERS-2019 Database
*****************************

The COSMO-RS database ADFCRS-POLYMERS-2019 contains data for more than
200 polymers. The zipped COSMO-RS database ADFCRS-POLYMERS-2019 can be
downloaded from https://downloads.scm.com/Downloads/crs/ADFCRS-
POLYMERS-2019.zip. The database needs to be unzipped.
