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.com
Volume 9
Journal of Chemical Engineering & Process Technology
Catalysis 2018
September 05-06, 2018
September 05-06, 2018 Tokyo, Japan
5
th
World Congress on
Catalysis and Chemical Engineering
Juan C de la Fuente et al., J Chem Eng Process Technol 2018, Volume 9
DOI: 10.4172/2157-7048-C2-015
Modeling of 1,4-naphthoquinone derivatives solubility in supercritical carbon dioxide with a density-
based correlation and molecular connectivity indices
Juan C de la Fuente
1
, Adolfo L Cabrera
1
, Flavia C Zacconi
2
and José M del Valle
2
1
Federico Santa María Technical University, Chile
2
Pontifical Catholic University of Chile, Chile
T
he yellow organic solid naphthalene-1,4-dione (1,4-naphtoquinone) is the central chemical structure of natural
and synthetized derivatives that present beneficial biological activity for the human health, e.g., 1,4-naphtoquinone
pharmacophore is known to impart anticancer activity in drugs like streptonigrin, actinomycins, mitomycins, etc. The study
related to the biological and other valuable effects of derivatives from naphthalene-1,4-dione requires their chemical synthesis
and their recovery and/or purification. Carbon dioxide (CO
2
) at supercritical conditions, i.e., above its critical temperature
(Tc=304.1 K) and critical pressure (pc=7.38 MPa) (SC-CO
2
), could be a selective inert solvent, useful to isolate a high-purity
derivative while avoiding its thermal damage, and easily removed by decompression to obtain the derivative completely free
of solvent. The development and scale-up of a process using SC-CO
2
as solvent to recover derivatives needs experimental data
and models for the physicochemical properties, particularly the solubility (mole fraction) of the derivative in SC-CO
2
, which
is the most relevant thermodynamic constraint. The objective of this work is to summarize and model experimental solubility
data of 1,4-naphthoquinone derivatives in SC-CO
2
measured by our research team with a novel semi-empirical model, based
on the equation of Chrastil, that incorporates molecular connectivity indices to correlate and predict the solubility for a family
of compounds in a single equation with SC-CO
2
density and five indices calculated from solute structure. Our results indicate
that the solubility of 1,4-naphthoquinone and eight derivatives can be correlated within one order of magnitude (root mean
square deviation≤44%).
Biography
Juan C de la Fuente has completed his PhD in the Chemical Engineering Pilot Plant (PLAPIQUI) from Universidad Nacional del Sur (Bahia Blanca, Argentina) and
Postdoctoral Studies at the Technical University of Delt, Netherlands. He is In-Charge of the Laboratory of Process Thermodynamics at the Federico Santa María
Technical University, Chile. He has published more than 50 papers in reputed journals related to experimental and modeling of high-pressure phase equilibria.
juan.delafuente@usm.cl