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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

12 Issues per year

IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

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Volume 229, Issue 6


Decomposition Studies of Isopropanol in a  Variable Pressure Flow Reactor

Joshua S. Heyne / Stephen Dooley / Zeynep Serinyel / Frederick L. Dryer / Henry Curran
Published Online: 2015-04-24 | DOI: https://doi.org/10.1515/zpch-2014-0630


Alternatives to traditional petroleum derived transportation fuels, particularly alcohols, have been investigated increasingly over the last 5 years. Isopropanol has received little attention despite bridging the gap between smaller alcohols (methanol and ethanol) and the next generation alcohols (butyl alcohols) to be used in transportation fuels. Previous studies have shown that decomposition reactions that dehydrate are important in the high-temperature oxidation of alcohols. Here we report new data on the dehydration reaction for isopropanol (iC3H7OH → C3H6 + H2O) in a Variable Pressure Flow Reactor at 12.5 atm pressure and temperatures from 976–1000 K. Pyrolysis experiments are performed in the presence of a radical trapper (1,3,5 trimethyl benzene or toluene) to inhibit secondary reactions of radicals with the fuel and product species. The recommended rate constant for the dehydration reaction is determined using an indirect method along with Latin Hypercube sampling to estimate uncertainties. Comparison of the rate constant data to previous works show that the reaction is considerably more rapid than the high level theoretical predictions of Bui et al. (Bui et al., J. Chem. Phys., 2002). The dehydration reaction rate for isopropanol is well described by k = 8.52 × 106T2.12 exp (− 30, 667/T) with an estimated uncertainty of σlnA2 = 0.0195.

The C–C bond fission reaction is also investigated, but the insensitivity of the decomposition data to this reaction results in an uncertainty in the determined rate constants to approximately 2 orders of magnitude. Theoretical estimates lie within these experimental uncertainties.

This article offers supplementary material which is provided at the end of the article.

Keywords: 2-Propyl Alcohol; Dehydration; Bond Fission; Gas Phase; Rate Constant

Supplementary material

the online version of this article (DOI: 10.1515/zpch-2014-0630) provides supplementary material for authorized users.

About the article

Accepted: 2015-02-02

Received: 2014-09-30

Published Online: 2015-04-24

Published in Print: 2015-06-28

Citation Information: Zeitschrift für Physikalische Chemie, Volume 229, Issue 6, Pages 881–907, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1515/zpch-2014-0630.

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©2015 Walter de Gruyter Berlin/Boston. Copyright Clearance Center

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