Peer-reviewedCC BYThe Journal of organic chemistry
1H NMR-Based Framework for Estimating Molecular Formation Enthalpies of Organic Compounds.
- 1Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva, 84105, Israel.
- 2Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, Illinois61801, United States.
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.
Related
- General Relationship Between Gibbs Energies and Enthalpies of Solvation, Vaporization, and Complexation for Molecular Compounds
- Selenenic vs. sulfenic acids: Enthalpies of formation, bond dissociation energies, and thermochemical properties from composite methods
- Hydride formation and interfacial enthalpies between hydrogen and Mg mixtures with immiscible elements/alloys
- Solid-Phase Standard Enthalpies of Formation from SMILES with a Calibrated Per-Molecule Uncertainty: Application to a 13 606-Compound CHONFCl Inventory
- Solid-State Host–Guest Chemistry of Cyanoborate-Bridged Cubane-Type Tetranuclear Ruthenium Complexes: Solvate Crystal Formation and Reversible Sorption of Volatile Organic Compounds
BibTeX
@article{konnikov2026nmrbased,
title = {{1H NMR-Based Framework for Estimating Molecular Formation Enthalpies of Organic Compounds.}},
author = {Daniel Konnikov and Shira D Shamis and Keren Iudanov and Steven C Zimmerman and N Gabriel Lemcoff},
journal = {The Journal of organic chemistry},
year = {2026},
month = oct,
doi = {10.1021/acs.joc.6c01225},
url = {https://europepmc.org/article/MED/42916951},
note = {CC BY},
}
RIS
TY - JOUR
TI - 1H NMR-Based Framework for Estimating Molecular Formation Enthalpies of Organic Compounds.
AU - Daniel Konnikov
AU - Shira D Shamis
AU - Keren Iudanov
AU - Steven C Zimmerman
AU - N Gabriel Lemcoff
PY - 2026
DA - 2026/10/01
JO - The Journal of organic chemistry
DO - 10.1021/acs.joc.6c01225
UR - https://europepmc.org/article/MED/42916951
AB - 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.
SN - 0022-3263
SN - 1520-6904
ER -