Thermodynamic Property Data
The representative thermodynamic properties such as standard enthalpy (H0), standard entropy (S0), standard Gibbs free energy (G0), and heat capacities (Cv and Cp at constant volume and pressure, respectively) have been calculated by using ab initio theoretical methods and fitting equations.
Prior to the thermodynamic property data, some fundamental physical property data for electron affinity (EA), ionization potential (IP), and polarizability (ɑ) are presented with basic information on a target compound.
All data have been produced by H. Choi, J-. H. Park, and S-. Y. Chung.
- Database copyright
- All data have been registered in database copyright, that have been protected by copyright law.
- Database copyright reserved.
- D-2018-000003, “Perfluoro-C2 Properties DB”, since Nov. 16. 2017
- D-2018-000020, “Perfluoro-C3 Properties DB”, since Mar. 29. 2018
- D-2018-000059, “C4F8 Isomer Properties and Chemical Reactions DB”, since Sep. 20. 2018
- D-2019-000072, “C4F6 Isomer Properties and Chemical Reactions DB”, since Nov. 15. 2019
- D-2019-000073, “Database of physical characteristics and chemical reactions for six CF4 and c-C4F8 alternative candidates”, since Nov. 11. 2019
- Chemical Compounds in DB
- Replacement Targets : CF4, c-C4F8
- Replacement Candidates : 1,2,3,3,4,4,5,5-octafluorocyclopentene (c-C5F8), 1,2,3,4,5-pentafluoro-6-(trifluoromethyl)benzene (C6F5CF3), 1,2,2,3,3,4,4,5,5,6-undecafluoro-6-(trifluoromethyl)cyclohexane (C6F11CF3), dibromo(difluoro)methane (CBr2F2), 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane (l-C4F9I), 1,1,1,2,2,4,5,5,5-nonafluoro-4-(trifluoromethyl)pentan-3-one (C2F5COC3F7)
- Kinds(number) of Data held
- Basic physical data (190) : xyz-coordinates, charge distribution, electronic energy(E_ele), electron affinity(EA), vertical/adiabatic ionization potential(VIP, AIP), polarizability(α), specific heat(Cv/Cp), Enthalpy(H0), Entropy(S0), Gibbs free energy(G0), orbital binding and kinetic energies
- Electron collision data (84) : Total Ionization Cross-Section (TICS), Elastic Cross-Section (ECS), Momentum Transfer Cross-Section (MTCS)
- Chemical reaction property data (166) : Reaction path, activation energy(E_act), relative energy(E_rel), reaction rate constant(k)
- Experimental data for comparisons (21)
- Theoretical methods applied
- DFT, Binary-Encounter Bethe model (BEB), Spherical Complex Optical Potential Method (SCOP), Variational Transition State Theory (VTST)
- Softwares used