Chemical Properties of Phenol, pentafluoro- (CAS 771-61-9)

Phenol, pentafluoro-

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InChI
InChI=1S/C6HF5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChI Key
XBNGYFFABRKICK-UHFFFAOYSA-N
Formula
C6HF5O
SMILES
Oc1c(F)c(F)c(F)c(F)c1F
Molecular Weight1
184.06
CAS
771-61-9
Other Names
  • 2,3,4,5,6-Pentafluorophenol
  • C6F5OH
  • Pentafluorophenol
Sources

Physical Properties

Property Value Unit Source
Δcsolid -2374.70 ± 2.00 kJ/mol NIST
Δf -1055.14 kJ/mol Joback Calculated Property
Δfgas -957.10 ± 2.00 kJ/mol NIST
Δfsolid -1024.50 ± 2.00 kJ/mol NIST
Δfus 24.96 kJ/mol Joback Calculated Property
Δsub 67.40 ± 1.60 kJ/mol NIST
Δvap 52.20 ± 0.40 kJ/mol NIST
IE 9.20 ± 0.02 eV NIST
IE 9.37 ± 0.02 eV NIST
logPoct/wat 2.09 Crippen Calculated Property
Pc 3800.00 ± 300.00 kPa NIST
solid,1 bar 242.84 J/mol×K NIST
solid,1 bar 227.10 J/mol×K NIST
Tboil 416.00 K NIST
Tboil 416.00 K NIST
Tboil 416.20 K NIST
Tc 605.00 ± 5.00 K NIST
Tc 609.00 ± 6.08 K NIST
Tfus 348.55 K Joback Calculated Property
Ttriple 305.18 ± 0.02 K NIST
Ttriple 310.62 ± 0.02 K NIST
Vc 0.32 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 187.58 J/mol×K 460.25 Joback Calculated Property
Cp,solid 260.66 J/mol×K 298.15 NIST
Cp,solid 201.30 J/mol×K 298.15 NIST
ΔfusH 1.16 kJ/mol 287.0 NIST
ΔfusH 16.41 kJ/mol 310.6 NIST
ΔsubH 67.40 ± 1.70 kJ/mol 286.0 NIST
ΔvapH 44.20 kJ/mol 403.0 NIST
ΔfusS 4.04 J/mol×K 287.0 NIST
ΔfusS 52.83 J/mol×K 310.6 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 6
-F 5
-OH (phenol) 1

Similar Compounds

Phenol,2,3,4-trifluoro-. 2,3,5,6-Tetrafluorophenol. 2,3,6-Trifluorophenol. Phenol,2,4,5-trifluoro-. Tetrafluorohydroquinone. Hydroxylamine, O-pentafluorobenzoyl. Benzene, pentafluoromethoxy-. 2,3,5,6-Tetrafluoroanisole. 2,3,4-Trifluorophenol, methyl ether. 2,4,6-Trifluorophenol. 2,3-Difluorophenol. Benzene 1,2,4,5-tetrafluoro-3,6-dimethoxy-. 2,4-Difluorophenol. Phenetole: beta-bromo-2,3,4,5,6-pentafluoro-. 2,5-Difluorophenol.

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