Work

1H NMR-Based Framework for Estimating Molecular Formation Enthalpies of Organic Compounds

Year: 2026

Type: article

Abstract: We report a method for estimating standard enthalpies of formation (ΔHf°) directly from routine 1H NMR spectra. By combining spectral features with heteroatom-based functional motifs, accurate models were obtained (R2 ≈ 0.99; RMSE ≈ 5.5 kcal mol-1). The predictive performance was consistent across multiple validation approaches and comparable to established group contribution methods, while avoiding the need for knowledge of compound structure. The obtained formation enthalpies further enabled reasonable estimation of reaction enthalpies for representative organic transformations. Overall, the results demonstrate that routinely accessible NMR observables capture trends associated with molecular thermodynamic stability.

Source: The Journal of Organic Chemistry

DOI: 10.1021/acs.joc.6c01225

Authors: Daniel Konnikov, Shira D. Shamis, Keren Iudanov, Steven C. Zimmerman, N. Gabriel Lemcoff

Institutions: Ben-Gurion University of the Negev, University of Illinois Urbana-Champaign

Language: English

Topic: Chemical Thermodynamics and Molecular Structure

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funder: United States - Israel Binational Science Foundation