Disentangling the Thermochemical and Thermodynamic Properties of Triadimefon
- 1Xinyang Normal University , , ,
- 2Instituto Politécnico Nacional , , C.P., ,
- 3Dalian Institute of Chemical Physics, Chinese Academy of Sciences , , ,
Abstract
Triadimefon is a widely used systemic triazole fungicide, yet its heat capacity and enthalpy of solution, which are key thermodynamic data for reactor heat transfer design, formulation process optimization, and environmental fate modeling, remain unreported. Herein, the molar heat capacity (Cp,m) of triadimefon was measured by differential scanning calorimetry (DSC) using the sapphire three-step method over the range 283.15–333.15 K. The temperature dependence of Cp,m is well described by a cubic polynomial, and Cp,m at 298.15 K is 359.23 J mol–1 K–1. The thermodynamic functions HT – H298.15 K and ST – S298.15 K were derived from the experimental heat-capacity data. These quantities, together with Cp,m, were also calculated by density functional theory. The calculated values are slightly lower than the experimental ones, with relative deviations ranging from 8.70 to 10.25%. To further understand its solution behavior, the dissolution of triadimefon in N,N-dimethylformamide was investigated at 298.15 K. The process is endothermic, with a molar dissolution enthalpy of 15.71 ± 0.13 kJ mol–1. An empirical relationship between dissolution enthalpy and molality is established, with the dissolution kinetics described by dαdt=10−2.42(1−α)0.80. The present thermochemical and kinetic results of triadimefon afford reliable bases of physical and chemical properties for formulation development, recrystallization process optimization, and environmental behavior assessment.
Related
- Selenenic vs. sulfenic acids: Enthalpies of formation, bond dissociation energies, and thermochemical properties from composite methods
- Crystalline ASR products: Review of mineral candidates and molecular simulations of their atomic structures, thermodynamic data and thermoelastic properties
- First-principles investigation of hydrogen storage capacity, electronic, optical, mechanical, and thermodynamic properties of alkaline-metal-based K₂LiXH₆ (X = Mg, Ca) hydrides.
- Comparative Assessment of Exchange-Correlation Functionals for the Structural, Thermodynamic, and Transport Properties of Liquid Lithium
- How thermostats change the thermodynamic, structural and dynamic properties of a Lennard-Jones liquid
BibTeX
@article{li2026disentangling,
title = {{Disentangling the Thermochemical and Thermodynamic Properties of Triadimefon}},
author = {Jie Li and Jin An Wang and Ling Jiang},
journal = {ACS Omega},
year = {2026},
month = oct,
doi = {10.1021/acsomega.6c07889},
url = {https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c07889/5458632/Disentangling-the-Thermochemical-and-Thermodynamic},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - JOUR
TI - Disentangling the Thermochemical and Thermodynamic Properties of Triadimefon
AU - Jie Li
AU - Jin An Wang
AU - Ling Jiang
PY - 2026
DA - 2026/10/27
JO - ACS Omega
DO - 10.1021/acsomega.6c07889
UR - https://pubs.acs.org/acsodf/article/doi/10.1021/acsomega.6c07889/5458632/Disentangling-the-Thermochemical-and-Thermodynamic
AB - Triadimefon is a widely used systemic triazole fungicide, yet its heat capacity and enthalpy of solution, which are key thermodynamic data for reactor heat transfer design, formulation process optimization, and environmental fate modeling, remain unreported. Herein, the molar heat capacity (Cp,m) of triadimefon was measured by differential scanning calorimetry (DSC) using the sapphire three-step method over the range 283.15–333.15 K. The temperature dependence of Cp,m is well described by a cubic polynomial, and Cp,m at 298.15 K is 359.23 J mol–1 K–1. The thermodynamic functions HT – H298.15 K and ST – S298.15 K were derived from the experimental heat-capacity data. These quantities, together with Cp,m, were also calculated by density functional theory. The calculated values are slightly lower than the experimental ones, with relative deviations ranging from 8.70 to 10.25%. To further understand its solution behavior, the dissolution of triadimefon in N,N-dimethylformamide was investigated at 298.15 K. The process is endothermic, with a molar dissolution enthalpy of 15.71 ± 0.13 kJ mol–1. An empirical relationship between dissolution enthalpy and molality is established, with the dissolution kinetics described by dαdt=10−2.42(1−α)0.80. The present thermochemical and kinetic results of triadimefon afford reliable bases of physical and chemical properties for formulation development, recrystallization process optimization, and environmental behavior assessment.
SN - 2470-1343
ER -