Physicochemical data of p-cresol, butyric acid, and ammonia

Praveen Kolar; John Classen; Steven G Hall

doi:10.1016/j.dib.2019.104356

Physicochemical data of p-cresol, butyric acid, and ammonia

Data Brief. 2019 Aug 22:26:104356. doi: 10.1016/j.dib.2019.104356. eCollection 2019 Oct.

Authors

Praveen Kolar¹, John Classen¹, Steven G Hall¹

Affiliation

¹ North Carolina State University, Biological and Agricultural Engineering, 278 Weaver Labs, Campus Box 7625, Raleigh, USA, NC 27695-7625.

Abstract

There is a renewed interest in treating odorous contaminants such as butyric acid, p-cresol, and ammonia that are emitted from animal farming operations. However, developing newer treatment technologies require quantitative information regarding the properties of the target pollutants. Therefore, in this communication, baseline data related to physicochemical and thermodynamic properties of butyric acid, p-cresol, and ammonia were predicted using computational chemistry. Density functional theory was employed via B3LYP functional coupled with polarized 6-31G (d) basis set without any solvent effects using Gaussian 16W and GaussView6. The predicted baseline properties collected here are expected to be useful to scientists and engineers working in environmental mitigation technologies in developing treatment processes and make the animal agricultural industry environmental friendly and sustainable.

Keywords: Ammonia; Butyric acid; Density functional theory; Indole; p-cresol.