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

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

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• ρ_c : Critical density (kg/m³).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• Z_c : Critical Compressibility.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5020		KDB
ΔcH°solid	-2374.70 ± 2.00	kJ/mol	NIST
ΔfG°	-1055.14	kJ/mol	Joback Calculated Property
ΔfH°gas	-957.10 ± 2.00	kJ/mol	NIST
ΔfH°solid	-1024.50 ± 2.00	kJ/mol	NIST
ΔfusH°	24.96	kJ/mol	Joback Calculated Property
ΔsubH°	67.40 ± 1.60	kJ/mol	NIST
ΔvapH°	52.20 ± 0.40	kJ/mol	NIST
IE	[9.20; 9.37]	eV
IE	9.20 ± 0.02	eV	NIST
IE	9.37 ± 0.02	eV	NIST
log10WS	-2.68		Crippen Calculated Property
logPoct/wat	2.088		Crippen Calculated Property
McVol	86.360	ml/mol	McGowan Calculated Property
Pc	[3800.00; 4000.00]	kPa
Pc	4000.00	kPa	KDB
Pc	3800.00 ± 300.00	kPa	NIST
ρc	[528.26; 533.78]	kg/m3
ρc	533.78 ± 25.77	kg/m3	NIST
ρc	528.26 ± 5.28	kg/m3	NIST
S°solid,1 bar	[227.10; 242.84]	J/mol×K
S°solid,1 bar	242.84	J/mol×K	NIST
S°solid,1 bar	227.10	J/mol×K	NIST
Tboil	[416.00; 418.79]	K
Tboil	418.79	K	KDB
Tboil	416.00	K	NIST
Tboil	416.00	K	NIST
Tboil	416.20	K	NIST
Tc	[605.00; 609.00]	K
Tc	609.00	K	KDB
Tc	605.00 ± 5.00	K	NIST
Tc	609.00 ± 6.08	K	NIST
Tfus	305.90	K	KDB
Ttriple	[305.18; 310.62]	K
Ttriple	305.18 ± 0.02	K	NIST
Ttriple	310.62 ± 0.02	K	NIST
Vc	0.348	m3/kmol	KDB
Zc	0.2749070		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[187.58; 216.84]	J/mol×K	[460.25; 642.64]
Cp,gas	187.58	J/mol×K	460.25	Joback Calculated Property
Cp,gas	193.24	J/mol×K	490.65	Joback Calculated Property
Cp,gas	198.55	J/mol×K	521.05	Joback Calculated Property
Cp,gas	203.55	J/mol×K	551.44	Joback Calculated Property
Cp,gas	208.24	J/mol×K	581.84	Joback Calculated Property
Cp,gas	212.67	J/mol×K	612.24	Joback Calculated Property
Cp,gas	216.84	J/mol×K	642.64	Joback Calculated Property
Cp,solid	[201.30; 260.66]	J/mol×K	[298.15; 298.15]
Cp,solid	260.66	J/mol×K	298.15	NIST
Cp,solid	201.30	J/mol×K	298.15	NIST
ΔfusH	[1.16; 16.41]	kJ/mol	[287.00; 310.60]
ΔfusH	1.16	kJ/mol	287.00	NIST
ΔfusH	12.85	kJ/mol	305.18	NIST
ΔfusH	16.41	kJ/mol	310.60	NIST
ΔfusH	16.41	kJ/mol	310.60	NIST
ΔsubH	67.40 ± 1.70	kJ/mol	286.00	NIST
ΔvapH	44.20	kJ/mol	403.00	NIST
ΔfusS	[4.04; 52.83]	J/mol×K	[287.00; 310.60]
ΔfusS	4.04	J/mol×K	287.00	NIST
ΔfusS	42.09	J/mol×K	305.18	NIST
ΔfusS	52.83	J/mol×K	310.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.00; 202.67]	kPa	[312.15; 444.07]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.44320e+01
Coefficient B			-3.26908e+03
Coefficient C			-8.56360e+01
Temperature range, min.			312.15
Temperature range, max.			444.07
Pvap	1.00	kPa	312.15	Calculated Property
Pvap	2.40	kPa	326.81	Calculated Property
Pvap	5.23	kPa	341.47	Calculated Property
Pvap	10.45	kPa	356.12	Calculated Property
Pvap	19.44	kPa	370.78	Calculated Property
Pvap	34.05	kPa	385.44	Calculated Property
Pvap	56.61	kPa	400.10	Calculated Property
Pvap	89.94	kPa	414.75	Calculated Property
Pvap	137.37	kPa	429.41	Calculated Property
Pvap	202.67	kPa	444.07	Calculated Property
Pvap	[26.15; 3739.14]	kPa	[378.15; 604.40]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.24983e+02
Coefficient B			-1.04583e+04
Coefficient C			-1.60813e+01
Coefficient D			9.67763e-06
Temperature range, min.			378.15
Temperature range, max.			604.40
Pvap	26.15	kPa	378.15	Calculated Property
Pvap	62.97	kPa	403.29	Calculated Property
Pvap	133.52	kPa	428.43	Calculated Property
Pvap	255.92	kPa	453.57	Calculated Property
Pvap	452.61	kPa	478.71	Calculated Property
Pvap	750.73	kPa	503.84	Calculated Property
Pvap	1182.94	kPa	528.98	Calculated Property
Pvap	1789.27	kPa	554.12	Calculated Property
Pvap	2619.87	kPa	579.26	Calculated Property
Pvap	3739.14	kPa	604.40	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, pentafluoro-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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