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Publication Citation: Chemical and Thermophysical Characterization of 1,3,5-triisopropylcyclohexane

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Author(s): Thomas J. Bruno; Tara J. Fortin; Tara M. Lovestead; Jason A. Widegren;
Title: Chemical and Thermophysical Characterization of 1,3,5-triisopropylcyclohexane
Published: July 17, 2012
Abstract: The complex nature of finished fuels makes definitive studies on composition and combustion properties very difficult and uncertain. This has led to the adoption of fuel surrogate mixtures in such studies. The development of a surrogate mixture is itself a nontrivial process, and a surrogate mixture is often developed specifically for a given purpose. Often, thermophysical property surrogate mixtures cannot be used for examination of combustion properties. Surrogates range in complexity from a single component to complex mixtures containing 20 or more components. A recent study on surrogate mixture development for diesel fuel used state-of-the-art techniques of 13C and 1H nuclear magnetic resonance (NMR) spectroscopy and the advanced distillation curve to characterize fuel composition and volatility, respectively. This work indicated the need for a multiply substituted, low cetane number, high molecular mass monocycloalkane surrogate mixture component. The addition of 1,3,5-triisopropylcyclohexane as a palette component was chosen to serve this need. Before this component can be used in any modeling or experimental effort, we first require some basic chemical and thermophysical properties. In this paper, we present chemical characterization results from gas chromatography with mass spectrometry, 13C NMR spectrometry, isothermal Kovats' retention indices at 150 to 225 oC (on 5 % phenyl-95 %-dimethyl polysiloxane), refractive indices at 20, 25 and 30 oC. We also present thermophysical property measurements: density, speed of sound and derived adiabatic compressibility (at atmospheric pressure) from 5 to 70 oC, kinematic viscosity (at atmospheric pressure) from 20 to 100 oC. These properties and characterization parameters are critical to successful application of 1,3,5-triisopropylcyclohexane in experimental and modeling studies of surrogate diesel fuels.
Citation: Journal of Chemical and Engineering Data
Volume: 57
Pages: pp. 2343 - 2349
Keywords: density, kinematic viscosity, Kovats‰ retention index, mass spectra, MS, nuclear magnetic resonance, NMR, refractive index, speed of sound, 1,3,5-triisopropylcyclohexane.
Research Areas: Thermodynamics, Fossil Fuels, Fuels
DOI: http://dx.doi.org/10.1021/je3005479  (Note: May link to a non-U.S. Government webpage)
PDF version: PDF Document Click here to retrieve PDF version of paper (644KB)