H3CNO2
Nitromethane · Nitrocarbol
Nitromethane is a highly energetic organic compound widely used as a fuel additive and a versatile chemical intermediate.
About Nitromethane
Nitromethane is a simple organic nitro compound characterized by its insulating electronic nature. Due to its energetic chemical structure, it is frequently utilized in specialized fuel formulations where rapid combustion and high power output are required.
While the compound exhibits a wide band gap typical of many organic insulators, it is noted for being thermodynamically metastable. Its chemical reactivity makes it a critical building block in organic synthesis and a potent reagent in various industrial applications.
Key Properties
Cross-validated computational properties for Nitromethane, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for H3CNO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 3.04 | 0.1554 | -6.314 | 1.54 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.54 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.59 |
| P21 (No. 4) | Monoclinic | — | — | — | 1.55 |
| P1 (No. 1) | — | — | — | — | — |
Applications
Where Nitromethane is used.
Frequently Asked Questions
Common questions about Nitromethane, answered from cross-validated data.
What is H3CNO2?
Nitromethane is a highly energetic organic compound widely used as a fuel additive and a versatile chemical intermediate.
What is H3CNO2 used for?
What is the band gap of H3CNO2?
Is H3CNO2 a metal, semiconductor, or insulator?
Is H3CNO2 thermodynamically stable?
What is the crystal structure of H3CNO2?
What is the density of H3CNO2?
How many polymorphs of H3CNO2 are known?
What elements does H3CNO2 contain?
Where does the data for H3CNO2 come from?
How It Compares
As a primary nitroalkane, nitromethane serves as the fundamental reference point for the nitro-organic class, demonstrating unique combustion characteristics that distinguish it from more complex or substituted nitro compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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