This predictive method is based on the concepts described in:
S.T. Lin, S.I. Sandler. A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model. Ind. Eng. Chem. Res. 2002, 41, 899-913.
Required sigma-profiles were calculated at NIST with NWChem computational-chemistry software (http://www.nwchem-sw.org/index.php/Main_Page).
Details of the development of NIST-COSMO-SAC will be published separately. (Anticipated publication date: 2015)