Thermochemistry of N-nitro- and N -nitrosoamines of the alicyclic series

Pepekin, V. I.; Matyushin, Yu. N.; Lebedev, Yu. A.

doi:10.1007/bf00923193

Cited by 28 publications

(16 citation statements)

References 4 publications

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“…The literature does not report any experimental value for the enthalpy of vaporization of phenyl cyanate and so an estimation of it is necessary to derive its enthalpy of formation in the gaseous state. The reported enthalpies of vaporization of the isostructural and isoelectronic phenyl azide and phenyl isocyanate are very nearly the same, the former being 44.8 ± 0.8 kJ/mol [39] and so it is entirely reasonable that the phenyl cyanate will have a very similar enthalpy of vaporization, let's estimate it as 45 kJ/mol. Accordingly, the enthalpy of formation of the gaseous phenyl cyanate will be 133 kJ/mol.…”

Section: Comparison With Other Resultsmentioning

confidence: 90%

The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds

2006

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The relative thermodynamics of 12 isomers of both cyanophenol and cyanothiophenol have been computed by DFT and composite approaches. It is shown that these methodologies are capable of correctly reproducing the energetics of the three cyanophenols, anthranil, and phenylisocyanate but have a fair behavior when dealing with benzoxazole and benzothiazole compounds. The estimated values for the latter two species are always less positive than the experimental results, indicating that the theoretical approaches predict a much too stable compound.

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Section: Comparison With Other Resultsmentioning

confidence: 90%

The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds

2006

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“…A comparison of own data with the results of the work of Pepekin et al . is presented in Table and Figure . In the work of Pepekin et al .…”

Section: Resultsmentioning

confidence: 99%

“…In the work of Pepekin et al . , vapor pressures were measured with the Knudsen effusion method in the temperature range from 325.2 to 360.2 K. No experimental p‐T data was disclosed, solely a fitting equation without specifying the units of pressure and resulting calculated enthalpy of sublimation at average temperature was reported (112.5±0.8 kJ mol −1 ). In this work, we assume that the results were reported in Torr and Figure depicts the differences between the vapor pressures measured in this work and the results from a fitting equation reported by Pepekin et al .…”

Section: Resultsmentioning

confidence: 99%

Experimental Vapor Pressures of Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) and Hexahydro‐1,3,5‐trinitroso‐1,3,5‐triazine (TNX)

Bikelytė

Härtel

Klapötke

2020

Propellants Explo Pyrotec

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In this work experimental vapor pressures of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and hexahydro-1,3,5-trinitroso-1,3,5-triazine (TNX) were measured with transpiration method. Corresponding enthalpies of sublimation were determined to be (130.9 � 2.1) kJ mol À 1 and (108.1 � 1.6) kJ mol À 1 , respectively. Along with the experimental data fitting equations are reported and p-T data extrapolated to 298.15 K to be 0.71 μPa for RDX and 823 μPa for TNX.

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“…Therefore, it is very important to accurately predict it. Table 2 lists the calculated solidphase HOFs of ADT2NO, ADT3NO, ADT4NO, 1,3,5-trinitro-1,3,5-triazinane (RDX), and HMX along with experimental values [37] of RDX, HMX. The calculated HOFs of Table 2 Solid-phase HOFs (kJ·mol −1 ), densities (ρ, g·cm −3 ), Q (kJ·g −1 ), D (km·s −1 ), and P (GPa) of ADT2NO, ADT3NO, ADT4NO, RDX, and HMX RDX and HMX are very close to their experimental values, respectively.…”

Section: Heats Of Formation and Energetic Propertiesmentioning

confidence: 99%

Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives

Zhu

Xiao

2014

J Mol Model

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Three novel explosives were designed by introducing N-oxides into 1,2,4-triazole: 1-amino-3,5-dinitro-1,2,4-triazole-2 N-oxide (ADT2NO), 1-amino-2,5-dinitro-1,2,4-triazole-3 N-oxide (ADT3NO), and 1-amino-3,5-dinitro-1,2,4-triazole-4 N-oxide (ADT4NO). Their detonation performance and sensitivity were estimated by using density functional theory and compared with some famous explosives like 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) and 1-methyl-2,4,6-trinitrobenzene (TNT). All three designed molecules are more powerful than HMX and less sensitive than TNT, indicating that ADT2NO, ADT3NO, and ADT4NO have high detonation performance as HMX and low sensitivity as TNT, making them being very valuable and may be considered as the potential candidates of insensitive high explosives. Properly introducing N-oxides into the energetic triazole derivatives can generate some superior energetic compounds with both high explosive performance and reduced sensitivity.

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Thermochemistry of N-nitro- and N -nitrosoamines of the alicyclic series

Cited by 28 publications

References 4 publications

The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds

The thermodynamics of the isomerization of cyanophenol and cyanothiophenol compounds

Experimental Vapor Pressures of Hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) and Hexahydro‐1,3,5‐trinitroso‐1,3,5‐triazine (TNX)

Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives

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