Thermochemistry of 2-methylbenzoxazole and 2,5-dimethylbenzoxazole: an experimental and computational study was written by Silva, Ana L. R.;Cimas, Alvaro;Ribeiro da Silva, Maria D. M. C.. And the article was included in Structural Chemistry in 2013.Formula: C9H9NO This article mentions the following:
The standard (po = 0.1 MPa) molar energies of combustion of 2-methylbenzoxazole and 2,5-dimethylbenzoxazole were measured by static-bomb combustion calorimetry. The standard molar enthalpies of vaporization, at T = 298.15 K, were obtained from high-temperature Calvet microcalorimetry. The exptl. results enable the calculation of the standard molar enthalpies of formation in the gaseous state, at T = 298.15 K, for both compounds, with the results discussed in terms of structural and energetic contributions. The theor. estimated gas-phase enthalpies of formation were calculated from high-level ab initio MO calculations at the G3(MP2)//B3LYP level of theory. The computed values compare very well with the exptl. results obtained in this work and show that the 2,5-dimethylbenzoxazole is enthalpically the most stable compound Furthermore, this composite approach was also used to obtain information about the gas-phase basicities, proton and electron affinities, and adiabatic ionization enthalpies. In the experiment, the researchers used many compounds, for example, 2,5-Dimethylbenzoxazole (cas: 5676-58-4Formula: C9H9NO).
2,5-Dimethylbenzoxazole (cas: 5676-58-4) belongs to benzoxazole derivatives. Being a heterocyclic compound, benzoxazole finds use in research as a starting material for the synthesis of larger, usually bioactive structures. The wide range in therapeutic potential of benzoxazole derivatives is related to the favourable interactions of the benzoxazole moiety with different protein targets.Formula: C9H9NO
Referemce:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem