Determination of cohesion parameters for terpenoids such as 1,8-cineole using semi-empirical methods and calculations based on group contributions
Barton, A.F.M. and Knight, A.R. (1996) Determination of cohesion parameters for terpenoids such as 1,8-cineole using semi-empirical methods and calculations based on group contributions. Journal of the Chemical Society, Faraday Transactions, 92 (5). pp. 753-755.
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Methods of estimation of cohesion parameters for terpenoids have been reviewed, both semi-empirical and group contribution calculations, and with 1,8-cineole from eucalyptus oil as an example. The various calculated values have been compared with each other and with values determined from experimental measurements, in order to assess the relative reliability of estimation methods. The information is required for the formulation of natural solvent blends to replace traditional hydrocarbon and chlorinated hydrocarbon solvents. A Hildebrand parameter of 17.6 MPa1/2 is the preferred value for 1,8-cineole.
|Publication Type:||Journal Article|
|Murdoch Affiliation:||School of Mathematical and Physical Sciences|
|Publisher:||Royal Society of Chemistry|
|Copyright:||© 1996 Royal Society of Chemistry|
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