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National_Catalogues: Henry's Law Constants for 2-Azidoethanamine Hypergols: Estimates From a Density Functional Theory/Polarizable Continuum Model

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Title

Henry's Law Constants for 2-Azidoethanamine Hypergols: Estimates From a Density Functional Theory/Polarizable Continuum Model

Identifier

ADA500662

STOAbstractExternal

Henry's law constants at 298 K [HLC(298)] for four 2-azidoethanamine (EA) hypergols and three aliphatic amines were estimated via a density functional theory/polarizable continuum model (DFT/PCM) method. The four EAs are 2-azido-N,Ndimethylethanamine (DMAZ), 2-azido-N-methylethanamine (MMAZ), 1-(2-azidoethyl)pyrrolidine (PyrrAZ), and 4-(2- azidoethyl)morpholine (MorphAZ), and the three aliphatic amines are dimethylamine, trimethylamine, and 1-methylpyrrolidine. The estimates for the three aliphatic amines are all within a factor of 5 of measured values that have been reported for them, but all are somewhat low. The DFT/PCM-based estimate for DMAZ is about a factor of 2 smaller than an estimate obtained for it from the Environmental Protection Agency's HENRYWIN program and thus supports the reasonableness of the HENRYWIN estimate. In percentage terms, the DFT/PCM-based estimates for MMAZ, PyrrAZ, and MorphAZ are all significantly lower than those obtained from HENRYWIN, but the estimates from both methods suggest that the volatilization of these compounds from water will be negligible. Taken together, the results indicate that HENRYWIN's HLC(298) predictions for EA hypergols merit use as input for modeling their transport through the environment.

STOAuthorExternal

ARMY RESEARCH LAB ABERDEEN PROVING GROUND MD, McQuaid, Michael J

STOClassificationExternal

STOKeywordsExternal

COMPUTATIONAL CHEMISTRY, HYPERGOLIC FUELS, RISK ASSESSMENT, DFT/PCM(DENSITY FUNCTIONAL THEORY/POLARIZABLE CONTINUUM MODEL), DMAZ(2-AZIDO-N-NDIMETHYLETHANAMINE), DIMETHYLAMINE, TRIMETHYLAMINE, METHYLPYRROLIDINE, HENRY'S LAW

STOPublisher

USA

Language

English

STOReportSource

http://www.dtic.mil/docs/citations/ADA500662

Published

5/1/2009