The oxygen balance criterion for thermal hazards assessment

Shanley, Edward S.; Melhem, G. A.

doi:10.1002/prs.680140105

Cited by 32 publications

(23 citation statements)

References 1 publication

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“…Among such descriptors, the molecular weight M w was considered. It has also been used in the calculation of the oxygen balance as defined by Shanley and Melhem [40].…”

Section: Global Descriptorsmentioning

confidence: 99%

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

Fayet

Rotureau

Joubert

et al. 2009

Journal of Hazardous Materials

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This work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods. The data set consists of 22 nitroaromatic compounds of known decomposition enthalpy (taken as a macroscopic property related to explosibility) obtained from differential scanning calorimetry. Geometric, electronic and energetic descriptors have been selected and computed using density functional theory (DFT) calculation to describe the 22 molecules. First approach consisted in looking at their linear correlations with the experimental decomposition enthalpy. Molecular weight, electrophilicity index, electron affinity and oxygen balance appeared as the most correlated descriptors (respectively R(2)=0.76, 0.75, 0.71 and 0.64). Then multilinear regression was computed with these descriptors. The obtained model is a six-parameter equation containing descriptors all issued from quantum chemical calculations. The prediction is satisfactory with a correlation coefficient R(2) of 0.91 and a predictivity coefficient R(cv)(2) of 0.84 using a cross validation method.

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“…Among such descriptors, the molecular weight M w was considered. It has also been used in the calculation of the oxygen balance as defined by Shanley and Melhem [40].…”

Section: Global Descriptorsmentioning

confidence: 99%

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

Fayet

Rotureau

Joubert

et al. 2009

Journal of Hazardous Materials

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“…IP, EA, χ, η, ω) [55]. Contrary to classical constitutional descriptors (for instance, the classical OB [56]), they are developed to characterize molecular reactivity within the framework of DFT. Moreover, they present great interest in QSPR models to predict the properties of chemicals because they are able to distinguish isomers, their values being different from one isomer to another.…”

Section: Resultsmentioning

confidence: 99%

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Fayet

Rotureau

Joubert

et al. 2010

Process Safety Progress

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“…It is calculated by the following equation as defined by Shanley and Melhem: [20] Calculation of Heat of Formation and Densities: The compounds were drawn in ChemDraw followed by 2D to 3D conversion using MM2 [21] minimization in Chem3D. It is calculated by the following equation as defined by Shanley and Melhem: [20] Calculation of Heat of Formation and Densities: The compounds were drawn in ChemDraw followed by 2D to 3D conversion using MM2 [21] minimization in Chem3D.…”

Section: General Methods and Materialsmentioning

confidence: 99%

Synthesis and Properties of Energetic 1,2,4‐Oxadiazoles

et al. 2015

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The synthesis and characterization of a series of 3,5‐di‐aryl‐1,2,4‐oxadiazoles are reported and the effects of nitro groups in the aromatic rings on the experimental heats of decomposition (ΔHd) and heats of combustion (ΔHc) are evaluated. Heats of formation (ΔHf) and densities (ρ) were calculated and correlations between ΔHd and ΔHf were assessed for these compounds. Experimental determination of ρ (by gas pycnometry) on a selection of the compounds led to the calculation of detonation velocity (VD), detonation pressure (PD) and specific impulse (ISP) parameters by the Explo 5 program. An X‐ray analysis of compound (4i) confirmed the structure and showed a crystal density (at 120 K) close to that determined by gas pycnometry.

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The oxygen balance criterion for thermal hazards assessment

Cited by 32 publications

References 1 publication

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

Predicting explosibility properties of chemicals from quantitative structure‐property relationships

Synthesis and Properties of Energetic 1,2,4‐Oxadiazoles

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