407-59-0

Basic information

• Product Name: 1,1,1,4,4,4-HEXAFLUOROBUTANE
• Synonyms: 1,1,1,4,4,4-HEXAFLUOROBUTANE;1,1,1,4,4,4-Hexafluorobutane 98%;1,1,1,4,4,4-Hexafluorobutane98%
• CAS NO: 407-59-0
• Molecular Formula: C₄H₄F₆
• Molecular Weight: 166.06
• Mol File: 407-59-0.mol

Chemical Properties

• Melting Point: -53°C
• Boiling Point: 24-25°C
• Appearance: /
• Density: 1,37 g/cm3
• Vapor Pressure: 763mmHg at 25°C
• Refractive Index: 1.2732
• CAS DataBase Reference: 1,1,1,4,4,4-HEXAFLUOROBUTANE(CAS DataBase Reference)
• NIST Chemistry Reference: 1,1,1,4,4,4-HEXAFLUOROBUTANE(407-59-0)
• EPA Substance Registry System: 1,1,1,4,4,4-HEXAFLUOROBUTANE(407-59-0)

Safety Data

• Hazard Codes: F
• Safety Statements: 23
• HazardClass: GAS
• Hazardous Substances Data: 407-59-0(Hazardous Substances Data)

Usage

Uses

Used in Refrigeration Industry:
1,1,1,4,4,4-Hexafluorobutane is used as a refrigerant due to its low toxicity and environmental impact, offering a safer and more eco-friendly alternative to traditional refrigerants.
Used in Foam Insulation Industry:
1,1,1,4,4,4-Hexafluorobutane serves as a blowing agent in the production of foam insulation, providing a more environmentally friendly option compared to other chemicals that have been traditionally used.
Used in Heat Transfer Systems:
1,1,1,4,4,4-Hexafluorobutane is utilized as a heat transfer fluid in various industrial processes, taking advantage of its thermal properties to efficiently manage heat exchange.
Used in Aerosol Products:
1,1,1,4,4,4-Hexafluorobutane functions as a propellant in aerosol products, offering a safer and more environmentally conscious choice for dispensing substances in spray form.
Safety Precautions:
It is crucial to handle 1,1,1,4,4,4-Hexafluorobutane with care and adhere to safety guidelines to prevent exposure to high concentrations of vapor, which can lead to dizziness, nausea, and asphyxiation in poorly ventilated areas.

InChI:InChI=1/C4H4F6/c5-3(6,7)1-2-4(8,9)10/h1-2H2

Upstream product

• 303-04-8 2,3-dichloro-1,1,1,4,4,4-hexafluoro-2-butene 
• 690-39-1 1,1,1,3,3,3-hexafluoropropane 
• 2980-46-3 3,3,3-trifluoro-propyl 
• 2264-21-3 trifluoromethyl radical 
• 359-11-5 1,1,2-trifluoroethylene 
• 802294-64-0 propionic acid 
• 76-05-1 trifluoroacetic acid 
• 75-88-7 1,1,1-trifluoro-2-chloroethane 
• 64-17-5 ethanol 

Downstream Products

• 692-50-2 hexafluoro-2-butyne 
• 75-46-7 trifluoromethan 
• 677-21-4 1,1,1-trifluoropropylene 

Relevant articles and documents

Threshold energies and unimolecular rate constants for elimination of HF from chemically activated CF3CH2CH3 and CF3CH2CF3: Effect of CH3 and CF3 substituents at the β-carbon and implications about the transition state

Chemically activated CF3CH2CF3 was prepared with 104 kcal/mol of internal energy by the combination of CF3CH2 and CF3 radicals, and chemically activated CF3CH2CH3 was prepared with 101 and 95 kcal/mol by combination of CF3 and CH2CH3 radicals and by combination of CF3CH2 and CH3 radicals, respectively. The experimental rate constants for unimolecular 1,2-dehydrofluorination were 1.2 × 105 s-1 for CF3CH2CF3 and 3.2 × 106 s-1 for CF3CH2CH3 with 95 kcal/mol and 2.0 × 107 s-1 with 101 kcal/mol of energy. Fitting the calculated rate constants for HF elimination from RRKM theory to the experimental values provided threshold energies, E0, of 73 kcal/mol for CF3CH2CF3 and 62 kcal/mol for CF3CH2CH3. Comparing these threshold energies to those for CF3CH3 and CF3CH2Cl illustrates that replacing the hydrogen of CF3CH3 with CH3 lowers the E0 by 6 kcal/mol and replacing with CF3 or Cl raises the E0 by 5 and 8 kcal/mol, respectively. The CF3 substituent, an electron acceptor, increases the E0 an amount similar to Cl, suggesting that chlorine substituents also prefer to withdraw electron density from the β-carbon. As the HF transition state forms, it appears that electron density flows from the departing hydrogen to the β-carbon and from the β to the α-carbon, to the α-carbon from its substituents, but the α-carbon releases most of the incoming electron density to the departing fluorine. The present work supports this scenario because electron-donating substituents, such as CH3, on either carbon would reduce the E0 as they aid the flow of negative charge, while electron-withdrawing substituents such as Cl, F, and CF3 would raise the E0 for HF elimination because they hinder the flow of electron density.

1,2-Migration of Fluorine Atom in CH2FCF2 Radical Produced by the Addition of a Hydrogen Atom to Trifluoroethylene

The reaction of hydrogen atoms with trifluoroethylene has been studied at room temperature by using the mercury photosensitized decomposition of hydrogen as the source of hydrogen atoms.Product analyses using gas chromatography and 1H and 19F NMR spectroscopy confirmed the 1,2-migration of a fluorine atom in the CH2FC.F2 radical produced by the addition of a hydrogen atom to trifluoroethylene.The rate constant of the migration was estimated to be 2*1010 s-1 from the pressure dependence of the five kinds of hexafluorobutanes produced.NMR parameters for these fluorinated compounds were determined.

Method of Hydrodechlorination to Produce Dihydrofluorinated Olefins

Disclosed herein is a process for the preparation of fluorine-containing olefins comprising contacting a chlorofluoroalkene with hydrogen in the presence of a catalyst at a temperature sufficient to cause replacement of the chlorine substituents with hydrogen. Also disclosed is a catalyst composition for the hydrodechlorination of chlorofluoroalkenes comprising copper metal deposited on a support.

Substituent effects on the disproportionation-combination rate constant ratios for gas-phase halocarbon radicals. II. Reactions of · CF3 + CF3CH2CH2 · and CF3CH2CH2· + CF3CH2CH2·

Disproportionation/combination rate constant ratios, kd/kc. have been measured for the collision between CF3CH2CH2 and CF3 radicals to be 0.022 ± 0.002 and for CF3CH2CH2 and CF3CH2CH2 radicals to be 0.100 ± 0.002. Comparison to previous work from this laboratory for the reaction of CF3CH2CHCl with CF3 radicals shows that substitution of Cl for H increases the kd/kc by about 50%; however, for the auto disproportionation-combination of CF3CH2CH2 radicals the chlorine substituent decreases the observed rate constant ratio by a factor of two. The chlorine substituent effect on the observed kd/kc ratios is compared to predictions from molecular orbital calculations.