h1

TY  - CHART
AU  - Döntgen, Malte
AU  - Wildenberg, Alina
AU  - Heufer, Karl Alexander
TI  - Dataset for publication: "Laser Absorption Shock Tube Study of C1 to C4 n-Alkyl Formate Pyrolysis"
M1  - RWTH-2025-01043
PY  - 2026
AB  - The Dataset contains the data of shock tube experiments for pyrolysis of methyl, ethyl, n-propyl, and n-butyl formate. Additionally, neat formic acid and neat water shock tube experiments are included. All experiments are for target conditions in the temperature range from 1200 to 1500K and for a pressure of 5 bar. The Dataset moreover contains the data of the corresponding laser absorption measurements in the 1720 to 1770 cm-1 infrared range. In addition to these experimental data, the Dataset contains data used for computing the pyrolysis-dominating ethyl, n-propyl, and n-butyl formate dissociation reaction rate coefficients. This data comprises minimum energy structures, harmonic frequencies, one-dimensional hindered rotor profiles for anharmonic torsional modes, ass at the B3LYP-D3BJ/def2-TZVP level of theory. Moreover, it comprises the single point energies obtained at the DLPNO-CCSD(T) level of theory using the cc-pVXZ basis sets with X = D, T, Q. The metadata and raw data is provided as human- and machine-readable .json files and contain all information necessary for post-processing. For the shock tube data, overview .json files provide the key meta data and where to find the corresponding detailed .json files.Details on the experimental methodology can be found in the journal publication: https://doi.org/10.1002/kin.70035
LB  - PUB:(DE-HGF)32
DO  - DOI:10.18154/RWTH-2025-01043
UR  - https://publications.rwth-aachen.de/record/1003416
ER  -