Project Title:

An Innovative Approach for Solvent Selection

13.14-3550
910031
An Innovative Approach for Solvent Selection
Mainstream Engineering Corporation
200 Yellow Place
Rockledge
FL
32955-5327
Clyde F.
Parrish
407-631-3550
SSC
NAS13-484
278

13.14-3550
910031

Abstract:

An Innovative Approach for Solvent Selection
An innovative method for selection of a solvent, based on molecular structural properties,
is the objective of this project. Phase I is directed specifically to the selection
of solvents for cleaning and flushing piping components in gaseous and liquid oxygen
service associated with propulsion testing. This innovative method is based on the
use of a software package, ADAPT (automatic data analysis using pattern recognition
techniques), that correlates physical and chemical properties of molecules with their
structural properties. ADAPT uses pattern-recognition methods to develop structural-activity
relations (SARs) that are based on numerically encoded structural features. These
SARs are used to develop regression equations that can be used to quantitatively
predict properties of compounds where no data exist. This will allow examination
of a large number of compounds for which insufficient data exist for selection of
a freon replacement. This screening approach is much faster than laboratory techniques.
A database of information on all solvents studied in this investigation, the descriptors
that define the data set, and the regression models obtained form the ADAPT program
that can project properties similar to freons will be provided. Completion of this
effort will result in replacement solvents for freons and a regression model that
could be used to select replacements for other freons.
Development of ADAPT and the data sets for CFCs, HCFCs, and perfluorocarbons will
have many commercial applications for industrial cleaning applications beyond the
printed circuit board industry and heat-transfer working fluid applications.
freon replacement, solvent blends, computational chemistry, refrigerants, cleaning
solvents