Thermodynamic Properties of HFE-7300

_____________Dataset for Thermodynamic Properties of HFE-7300 article_____________ Last updated: 2026-01-13Dataset DOI: 10.5281/zenodo.18172198Article DOI: 10.1007/s10765-025-03700-8 ______Contact______* Vojtech Stejfa* [e-mail]* [phone]* ORCID: 0000-0002-2839-8546* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ______Principal Investigator______* Vojtech Stejfa* [e-mail]* [phone]* ORCID: 0000-0002-2839-8546* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ______Data manager or custodian______* Vojtech Stejfa* [e-mail]* [phone]* ORCID: 0000-0002-2839-8546* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague* Technicka 5, 166 28, Prague 6, Czech Republic ______Licence______*Dataset for article Thermodynamic Properties of HFE-7300 by V. Stejfa, S. Kocian, V. Vins, O. Prokopova, M. Richter and S. Klink is licensed under CC BY 4.0*Licence information: https://creativecommons.org/licenses/by/4.0/------------------------------------------------------------------------------------------------ ______About the dataset______Hydrofluoroethers (HFEs) are considered promising replacements for the high global warming potential (GWP) per- and polyfluoroalkyl substances (PFAS) in refrigeration, heat transfer, and electronic cooling applications. However, the scarcity and inconsistency of available thermophysical property data have hindered their reliable implementation and modeling. This dataset summarizes experimental investigation of HFE-7300 (1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)pentane), including measurements of critical properties, vapor pressure, and isobaric heat capacity. The experiments were complemented by ab initio calculations of ideal-gas thermodynamic properties. ThermoML_for_HFE-7300.xml file contains machine-readable data in the ThermoML format, a XML-based IUPAC standard storage and exchange of experimental thermophysical and thermochemical property data. https://www.nist.gov/mml/acmd/trc/thermoml ______Methods of data collection______See the related paper for more information about the measurements.* Phase behaviour (TA2500 Differential Scanning Calorimeter)The phase behavior was investigated at UCT Prague by the heat-flux differential scanning calorimeter (DSC) TA Discovery DSC 2500 (TA Instruments, New Castle, DE, USA) with a cryostat enabling lower limiting temperature of 183 K. The measurements were carried out using the continuous method with a sample size of about 11 mg sealed in hermetic aluminum pan. The calorimeter was periodically calibrated for a range of heating rates with onset temperatures and fusion enthalpies of seven reference materials as described in Pouzar et al. (2025). * Critical properties (TA Q1000 Differential Scanning Calorimeter)The measurements of critical temperature and density were performed at UCT Prague by the heat-flux DSC TA Q1000 (TA Instruments, New Castle, DE, USA) using a continuous method with a heating rate of 10 K min−1. Commercial high-temperature high-pressure stainless-steel pans (TA Instruments, New Castle, DE, USA) with copper washers were used and filled with variable amounts of sample. * Heat capacities (SETARAM Microcalvet Tian-Calvet Calorimeter)Heat-capacity measurements were performed at UCT Prague using a Tian-Calvet calorimeter (SETARAM Microcalvet, Caluire, France) with the operating temperature range 235–355 K. The continuous heating method with a rate of 0.4 K min−1 was used and evaluated in a three-step methodology (identical runs performed with the sample, the reference material, and empty cell (so-called blank experiment)). Synthetic sapphire, NIST standard reference material No. 720, was used as the reference material. The volume of the calorimetric cell of 1.015 ml was determined by filling it with distilled water. The calorimeter calibration and methodology was described previously (Štejfa et al., 2024). * Heat capacities (PE8500 Differential Scanning Calorimeter)To extend the heat-capacity measurements, a DSC 8500 (PerkinElmer, Shelton, Connecticut, USA), which is a double furnace power-compensated DSC at UCT Prague, was used. The temperature increment method was used with a step and heating rate of 5 K and 5 K min−1, respectively and evaluated in the three-step methodology. * Vapor pressures (STAT6 Static method)The custom-built STAT6 apparatus equipped with capacitance diaphragm gauges (CDG) originally covered a pressure range from 0.1 to 1333 Pa and a temperature range from 233 to 308 K (Fulem et al., 2010). To enable measurement of higher pressures, a new CDG gauge AA06A12TRA Baratron® (MKS Instruments Inc., USA) with an upper pressure limit of 13330 Pa was installed. Additional indirect calibration of the gauge was performed by measuring vapor pressures on n-heptane and toluene with deviations lower than 0.002 psat in the pressure range 1333 to 13330 Pa. Detailed description of the testing measurements will be included in a different publication. * Vapor pressures (Ebulliometry)The second device used was a custom-built precision ebulliometer of the Swietoslawski type designed for measurement of infinite-dilution coefficients Dohnal and Novotná, 1986 which can also be used for vapor-pressure measurements (Čenský et al., 2010). Texas Instruments quartz pressure gauge (model 145) was used as a pressure sensor and the pressure controller at the same time. The direct calibration of the gauge showed deviations lower than 25 Pa and stability of the pressure (half of maximum amplitude) during the experiments was better than 16 Pa. Together, the standard uncertainty of pressure measurement is evaluated as u(p) = 30 Pa. The boiling temperature was monitored by a secondary reference thermistor silicon-bead probe Hart 5611A (Fluke, USA) in a four-wire connection. The calibration of the thermistor was performed by comparison with a Thermometrics temperature standard (Amphenol ES215) by the manufacturer and was traceable to ITS-90 Preston-Thomas, 1990 and NIST. Standard uncertainty of temperature measurement with the thermistor was u(T) = 0.010 K. The ebulliometer performance was tested by measuring vapor pressures of demineralized water (Millipore RQ unit), toluene, and acetone. * Purity determination (Gas Chomaptography)Chromatograph Hewlett–Packard 6890 equipped with a column HP-1, length 25 m, film thickness 0.52 μm, diameter 0.30 mm, and FID detector. Two determinations for each sample. * Conformer search (CREST calculations)Conformer search was performed (i) using enumeration rules and (i) using the CREST 2.10 algorithm (Pracht et al., 2020) with the following settings: energy window Ewin = 100.0 kcal mol−1 (412 kJ mol−1) and cartesian RMSD threshold rthr = 0.175 Å. * Molecular structure optimizations (Gaussian)Optimizations of stable conformers, vibrational frequencies calculations and potential energy scans were carried out at the B3LYP-D3/6-311+G(2df,p) level of theory with empirical D3 dispersion correction (Grimme et al., 2010) in Gaussian 16 software (Frisch et al., 2016). * Statistical thermodynamics calculationsThermodynamic properties of each conformer were calculated by RRHO model with a 1-DHR corrections for terminal rotations. The calculated fundamental harmonic frequencies were scaled by a double-linear scaling factor: (0.9972 − 1.48·10−5ν/cm−1) for frequencies below 2000 cm−1 and 0.960 above, developed on experimental vibrational frequencies of n-alkanes (Štejfa et al., 2019). ______Methods of data processing______The dataset contains only raw data; no processing is described. ------------------------------------------------------------------------------------------------ ______File name structure, formats, and units_____ * Phase behaviour (TA2500 Differential Scanning Calorimeter) File name AAxxx BBBBBB (z) AAxxx – Experiment series and number BBBBBB – sample identification z – run number (all runs are executed with the same loading) File format: plain text, txt (UTF-8 encoded) Method details metadata are included in the file. Units are included in the file. * Critical properties (TA Q1000 Differential Scanning Calorimeter) File name AAxxx BBBBBB cccc zzz AAxxx – Experiment series and number BBBBBB – sample identification cccc – rounded loading mass z – run number (all runs are executed with the same loading) File format: plain text, txt (UTF-8 encoded) Method details metadata are included in the file. Units are included in the file. * Heat capacities (SETARAM Microcalvet Tian-Calvet Calorimeter) File name YYxxx_ssss_rrrr_BBBBBB (tttt)zzz YY – year xxx – Experiment number ssss – sample cell designation and sealing rrrr – reference cell designation and sealing BBBBBB – sample identification tttt – temperature range (in degrees Celsius) and heating rate (in Celsius/min) z – number of repetitions of the temperature program File format: plain text, txt (ANSI encoded) Sample mass and start date are included in the file. Units are included in the file. * Heat capacities (PE8500 Differential Scanning Calorimeter) File name AAxxx-z BBBBBB cccc zzz AAxxx – Experiment series and number z – run number (all runs are executed with the same loading and within the same procedure) BBBBBB – sample identification File format: plain text, txt (ANSI) Method details metadata are included in the file. Units are min for time, °C for temperature and mW for heat flow. * Vapor pressures (STAT6 Static method) File name AAAx_BBBBBB_C AAA – Experiment number x - run number (all runs are executed with the same loading) BBBBBB – sample identification C – cell designation File format: plain text, txt (UTF-8 encoded) Experimental metadata are included in the file. Units are included in the file. * Vapor pressures (Ebulliometry) File name YYYYMMDD_BBBBBB YYYYMMDD – Date of the experiment BBBBBB – sample identification File format: plain text, txt (UTF-8 encoded) Experimental metadata are included in the file. Units are included in the file. Note: Pressure information is not included, since the gauge is analogous. * Purity determination (Gas Chomaptography) File name Vxxx_BBBBBB_CCCCC_d Vxxx – Experiment series and number BBBBBB – sample identification CCCCCC – sample conditions d - run File format: pdf (processed data available only) * Conformer search (CREST calculations) Contains CREST output file including input summary List of conformers with cartesian coordinated in angstroms File format: plain text, txt (UTF-8 encoded) * Molecular structure optimizations (Gaussian) File name XXXY_BBBBBB_CCCCC_d XXX – Conformer number or rotation identification Y – repeated attempt (for first attempt, Y is omitted) BBBBBB – compound File format: gaussian .log file, log (UTF-8 encoded textfile) Can be opened as simple textfile or in GaussView, version 6 or newer* Statistical thermodynamics calculations File name XXXY_BBBBBB_CCCCC_d XXX – Treated conformer number Y – repeated attempt (for first attempt, Y is omitted) BBBBBB – compound File format: simple textfile with extention 1DHR (UTF-8 encoded) Units are K for temperature and J/K/mol for thermodynamic functions. ______Date formats______* YYYY-MM-DD or DD/MM/YYYY* HH-MM-SS 24hr format ------------------------------------------------------------------------------------------------______Dataset structure and List of files______ | 000_ReadMeFile.txt| 001_Sample descriptions.txt| 002_ArticleFullText.pdf| 003_ThermoML_for_HFE-7300.xml|+---101_Phase behaviour_TA 2500| AB679 HFE7300 (0).txt| AB679 HFE7300 (1).txt| AB679 HFE7300 (2).txt| AB679 HFE7300 (3).txt| AB679 HFE7300 (4).txt| +---102_Critical propeties_TA Q1000| CH323 HFE-7300 18mg 002.txt| CH323 HFE-7300 18mg 004.txt| CH324 HFE-7300 21mg 001.txt| CH324 HFE-7300 21mg 002.txt| CH324 HFE-7300 21mg 005.txt| CH324 HFE-7300 21mg 007.txt| CH329 HFE-7300 31mg 001.txt| CH330 HFE-7300 31mg 001.txt| CH330 HFE-7300 31mg 002.txt| CH332 HFE-7300 27mg 001.txt| CH332 HFE-7300 27mg 002.txt| CH332 HFE-7300 27mg 003.txt| CH336 HFE-7300 24mg 001.txt| CH337 HFE-7300 24mg 001.txt| CH337 HFE-7300 24mg 002.txt| CH343 HFE-7300 10mg 004.txt| CH343 HFE-7300 10mg 005.txt| CH346 HFE-7300 38mg 001.txt| CH346 HFE-7300 38mg 002.txt| CH350 HFE-7300 17mg 001.txt| CH350 HFE-7300 17mg 002.txt| CH362 HFE-7300 15mg 001.txt| CH362 HFE-7300 15mg 002.txt| CH362 HFE-7300 15mg 005.txt| CH364 HFE-7300 35mg 001.txt| CH365 HFE-7300 12mg 002.txt| CH365 HFE-7300 12mg 003.txt| +---103_Heat capacities_MicroCalvet| 24011_1(VitonSETARAM)_3(NoSeal)_Sapphire (-18,82,0.4)4x.txt| 24011_1(VitonSETARAM)_3(NoSeal)_Sapphire (82,-18,0.4)4x.txt| 24033_1(VitonSETARAM)_3(NoSeal)_Blank (-18,82,0.4)4x_heat.txt| 24033_1(VitonSETARAM)_3(NoSeal)_Blank (82,-18,0.4)4x_cool.txt| 24075_1(VitonSETARAM)_3(NoSeal)_NOVEC7300 (-18,82,0.4)2x.txt| 24075_1(VitonSETARAM)_3(NoSeal)_NOVEC7300 (82,-18,0.4)2x.txt| 25022_1(VitonSetaram)_3(NoSeal)_sapphire2188mg (-18,82,0.3)3x.txt| 25022_1(VitonSetaram)_3(NoSeal)_sapphire2188mg (82,-18,0.3)3x.txt| 25024_1(VitonSetaram)_3(NoSeal)_blank (-18,82,0.3)3x.txt| 25024_1(VitonSetaram)_3(NoSeal)_blank (18,82,0.3)3x.txt| 25027_1(VitonSetaram)_3(NoSeal)_HFE7300 (95%cell volume) (-18,82,0.3)3x.txt| 25027_1(VitonSetaram)_3(NoSeal)_HFE7300 (95%cell volume) (82,-18,0.3)3x.txt| +---104_Heat capacities_PE 8500| 853470-1_blank cp.txt| 853470-3_blank cp.txt| 853476-3_sapphire 33.86 cp.txt| 853479-1_HFE 7300.txt| 853479-3_HFE 7300.txt| 853482-1_sapphire 33.86 cp.txt| 853485-2_blank cp.txt| 853492-1_blank cp.txt| 853492-3_blank cp.txt| 853493-1_HFE 7300.txt| 853493-2_HFE 7300.txt| 853493-3_HFE 7300.txt| 853496-1_sapphire 33.86 cp.txt| 853496-2_sapphire 33.86 cp.txt| 853496-3_sapphire 33.86 cp.txt| +---105_Vapor pressures_STAT6| 439a_HFE7300_E.txt| 445a_HFE7300_E.txt| 446a_HFE7300_E.txt| 446b_HFE7300_E.txt| +---106_Vapor pressures_Ebulliometry| 20250529_HFE7300.txt| 20250610_HFE7300.txt| 20250612_HFE7300.txt| +---107_Purity determination_Gas Chromatography| V237 HFE7300_as_recieved_1.pdf| V237 HFE7300_as_recieved_2.pdf| V265 HFE7300_after_ebuliometry_1.pdf| V265 HFE7300_after_ebuliometry_2.pdf| +---108_Conformer search_CREST| CREST out.txt| crest_conformers_xyz.txt| +---109_Molecular structure optimizations_Gaussian| 001_HFE7300.log| 002_HFE7300.log| 011_HFE7300.log| 012_HFE7300.log| 021_HFE7300.log| 022_HFE7300.log| 023_HFE7300.log| 101_HFE7300.log| 102b_HFE7300.log| 103_HFE7300.log| 111_HFE7300.log| 112_HFE7300.log| 113_HFE7300.log| 121_HFE7300.log| 122_HFE7300.log| 123_HFE7300.log| 201_HFE7300.log| 202_HFE7300.log| 211b_HFE7300.log| 211_HFE7300.log| 212_HFE7300.log| 213_HFE7300.log| 223_HFE7300.log| 501_HFE7300.log| 502_HFE7300.log| 511_HFE7300.log| 512_HFE7300.log| 513_HFE7300.log| 522b_HFE7300.log| 523b_HFE7300.log| 602b_HFE7300.log| 611b_HFE7300.log| 613_HFE7300.log| 622_HFE7300.log| 701_HFE7300.log| 711b_HFE7300.log| 712_HFE7300.log| 723b_HFE7300.log| 751_HFE7300.log| 813_HFE7300.log| rot1_HFE7300.log| rot2_HFE7300.log| rot3_HFE7300.log| rot4_HFE7300.log| +---110_Statistical thermodynamics calculations| 001_HFE7300.log.1DHR| 002_HFE7300.log.1DHR| 011_HFE7300.log.1DHR| 012_HFE7300.log.1DHR| 021_HFE7300.log.1DHR| 022_HFE7300.log.1DHR| 023_HFE7300.log.1DHR| 101_HFE7300.log.1DHR| 102b_HFE7300.log.1DHR| 103_HFE7300.log.1DHR| 111_HFE7300.log.1DHR| 112_HFE7300.log.1DHR| 113_HFE7300.log.1DHR| 121_HFE7300.log.1DHR| 122_HFE7300.log.1DHR| 123_HFE7300.log.1DHR| 201_HFE7300.log.1DHR| 202_HFE7300.log.1DHR| 211b_HFE7300.log.1DHR| 211_HFE7300.log.1DHR| 212_HFE7300.log.1DHR| 213_HFE7300.log.1DHR| 223_HFE7300.log.1DHR| 501_HFE7300.log.1DHR| 502_HFE7300.log.1DHR| 511_HFE7300.log.1DHR| 512_HFE7300.log.1DHR| 513_HFE7300.log.1DHR| 522b_HFE7300.log.1DHR| 523b_HFE7300.log.1DHR| 602b_HFE7300.log.1DHR| 611b_HFE7300.log.1DHR| 613_HFE7300.log.1DHR| 622_HFE7300.log.1DHR| 701_HFE7300.log.1DHR| 711b_HFE7300.log.1DHR| 712_HFE7300.log.1DHR| 723b_HFE7300.log.1DHR| 751_HFE7300.log.1DHR| 813_HFE7300.log.1DHR|