Chemical Properties of Benzene, pentafluoromethyl- (CAS 771-56-2)

InChI

InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

InChI Key

SXPRVMIZFRCAGC-UHFFFAOYSA-N

Formula

C7H3F5

SMILES

Cc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

182.09

CAS

771-56-2

Other Names

• 2,3,4,5,6-Pentafluoro-1-methylbenzene
• 2,3,4,5,6-Pentafluorotoluene
• Methyl pentafluorobenzene
• PENTAFLUOROMETHYLBENZENE
• Pentafluorotoluene
• Toluene, 2,3,4,5,6-pentafluoro-

• ω : Acentric Factor.
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid 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°_liquid : Liquid 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_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°_liquid : Liquid 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	0.4150		KDB
ΔcH°liquid	-3194.40 ± 1.50	kJ/mol	NIST
ΔfG°	-901.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-843.30 ± 1.50	kJ/mol	NIST
ΔfH°liquid	-884.20 ± 1.50	kJ/mol	NIST
ΔfusH°	21.38	kJ/mol	Joback Calculated Property
ΔvapH°	[40.90; 41.20]	kJ/mol
ΔvapH°	41.13	kJ/mol	NIST
ΔvapH°	41.20	kJ/mol	NIST
ΔvapH°	40.90 ± 0.40	kJ/mol	NIST
IE	[9.40; 9.81]	eV
IE	9.40	eV	NIST
IE	9.60 ± 0.10	eV	NIST
IE	9.40	eV	NIST
IE	9.81	eV	NIST
log10WS	-3.61		Crippen Calculated Property
logPoct/wat	2.691		Crippen Calculated Property
McVol	94.580	ml/mol	McGowan Calculated Property
Pc	3126.00	kPa	KDB
ρc	473.44 ± 0.47	kg/m3	NIST
S°liquid	[306.40; 310.87]	J/mol×K
S°liquid	310.87	J/mol×K	NIST
S°liquid	306.40	J/mol×K	NIST
Tboil	[390.00; 390.60]	K
Tboil	390.60	K	KDB
Tboil	390.00	K	NIST
Tboil	390.20	K	NIST
Tboil	390.60	K	NIST
Tc	[548.60; 566.52]	K
Tc	566.52	K	KDB
Tc	548.60	K	NIST
Tc	566.52 ± 0.05	K	NIST
Tfus	243.30	K	KDB
Ttriple	[243.35; 243.70]	K
Ttriple	243.70 ± 0.20	K	NIST
Ttriple	243.35 ± 0.02	K	NIST
Vc	0.384	m3/kmol	KDB
Zc	0.2548400		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[185.43; 222.03]	J/mol×K	[407.49; 574.08]
Cp,gas	185.43	J/mol×K	407.49	Joback Calculated Property
Cp,gas	192.04	J/mol×K	435.26	Joback Calculated Property
Cp,gas	198.45	J/mol×K	463.02	Joback Calculated Property
Cp,gas	204.65	J/mol×K	490.79	Joback Calculated Property
Cp,gas	210.65	J/mol×K	518.55	Joback Calculated Property
Cp,gas	216.44	J/mol×K	546.32	Joback Calculated Property
Cp,gas	222.03	J/mol×K	574.08	Joback Calculated Property
Cp,liquid	[225.80; 231.12]	J/mol×K	[298.15; 298.15]
Cp,liquid	231.12	J/mol×K	298.15	NIST
Cp,liquid	225.80	J/mol×K	298.15	NIST
ΔfusH	[13.28; 13.28]	kJ/mol	[243.70; 243.70]
ΔfusH	13.28	kJ/mol	243.70	NIST
ΔfusH	13.28	kJ/mol	243.70	NIST
ΔvapH	[34.75; 39.90]	kJ/mol	[364.00; 528.50]
ΔvapH	39.90	kJ/mol	364.00	NIST
ΔvapH	34.75	kJ/mol	390.60	NIST
ΔvapH	36.10	kJ/mol	463.00	NIST
ΔvapH	34.90	kJ/mol	528.50	NIST
ΔfusS	54.49	J/mol×K	243.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[288.54; 419.53]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.39378e+01
Coefficient B			-3.07019e+03
Coefficient C			-6.36160e+01
Temperature range, min.			288.54
Temperature range, max.			419.53
Pvap	1.33	kPa	288.54	Calculated Property
Pvap	3.06	kPa	303.09	Calculated Property
Pvap	6.37	kPa	317.65	Calculated Property
Pvap	12.27	kPa	332.20	Calculated Property
Pvap	22.08	kPa	346.76	Calculated Property
Pvap	37.51	kPa	361.31	Calculated Property
Pvap	60.66	kPa	375.87	Calculated Property
Pvap	93.99	kPa	390.42	Calculated Property
Pvap	140.30	kPa	404.98	Calculated Property
Pvap	202.66	kPa	419.53	Calculated Property
Pvap	[5.06; 3084.20]	kPa	[312.15; 566.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			7.89485e+01
Coefficient B			-7.41141e+03
Coefficient C			-9.43421e+00
Coefficient D			6.17295e-06
Temperature range, min.			312.15
Temperature range, max.			566.15
Pvap	5.06	kPa	312.15	Calculated Property
Pvap	17.95	kPa	340.37	Calculated Property
Pvap	50.73	kPa	368.59	Calculated Property
Pvap	120.78	kPa	396.82	Calculated Property
Pvap	251.92	kPa	425.04	Calculated Property
Pvap	474.06	kPa	453.26	Calculated Property
Pvap	822.84	kPa	481.48	Calculated Property
Pvap	1339.90	kPa	509.71	Calculated Property
Pvap	2074.15	kPa	537.93	Calculated Property
Pvap	3084.20	kPa	566.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, pentafluoromethyl-.

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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