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-
• methylpentafluorobenzene

• 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).
• 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; 0.4170]
ω	0.4170		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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
logPoct/wat	2.691		Crippen Calculated Property
McVol	94.580	ml/mol	McGowan Calculated Property
Pc	[3126.00; 3130.00]	kPa
Pc	3130.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Pc	3126.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
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	566.50	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Tc	566.52	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	566.52	K	KDB
Tc	548.60	K	NIST
Tc	566.52 ± 0.05	K	NIST
Tfus	[243.25; 243.30]	K
Tfus	243.25	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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
Ttriple	243.70 ± 0.20	K	NIST
Ttriple	243.35 ± 0.02	K	NIST
Vc	[0.382; 0.384]	m3/kmol
Vc	0.384	m3/kmol	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Vc	0.382	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Vc	0.384	m3/kmol	KDB
Zc	[0.2548400; 0.2550000]
Zc	0.2550000		IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Zc	0.2548400		KDB

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[212.30; 251.10]	J/mol×K	[250.00; 380.00]
Cp,liquid	212.30	J/mol×K	250.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	215.00	J/mol×K	260.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	217.80	J/mol×K	270.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	218.70	J/mol×K	273.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	220.60	J/mol×K	280.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	223.50	J/mol×K	290.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	231.12	J/mol×K	298.15	NIST
Cp,liquid	225.80	J/mol×K	298.15	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	225.80	J/mol×K	298.15	NIST
Cp,liquid	226.40	J/mol×K	300.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	229.30	J/mol×K	310.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	232.30	J/mol×K	320.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	235.30	J/mol×K	330.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	238.40	J/mol×K	340.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	241.50	J/mol×K	350.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	244.60	J/mol×K	360.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	247.80	J/mol×K	370.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
Cp,liquid	251.10	J/mol×K	380.00	Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD
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
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; 54.49]	J/mol×K	[243.70; 243.70]
ΔfusS	54.49	J/mol×K	243.70	NIST
ΔfusS	54.49	J/mol×K	243.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[150.47; 282.09]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			6.45700e+01
Coefficient B			3.51420e-01
Coefficient C			-1.35000e-04
Coefficient D			1.10000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.47	J/mol×K	273.00	Calculated Property
Cp,gas	172.05	J/mol×K	353.78	Calculated Property
Cp,gas	191.88	J/mol×K	434.56	Calculated Property
Cp,gas	209.97	J/mol×K	515.33	Calculated Property
Cp,gas	226.32	J/mol×K	596.11	Calculated Property
Cp,gas	240.93	J/mol×K	676.89	Calculated Property
Cp,gas	253.81	J/mol×K	757.67	Calculated Property
Cp,gas	264.96	J/mol×K	838.44	Calculated Property
Cp,gas	274.39	J/mol×K	919.22	Calculated Property
Cp,gas	282.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[288.54; 419.53]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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 Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			7.89485e+01
Coefficient B			-7.41141e+03
Coefficient C			-9.43421e+00
Coefficient D			6.17295e-06
Coefficient E			0.00000e+00
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
Pvap	[5.05; 179.21]	kPa	[312.31; 411.37]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43152e+01
Coefficient B			-3.21617e+03
Coefficient C			-5.89740e+01
Reference			Ambrose, 1968, 2
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			312.31
Temperature range, max.			411.37
Pvap	5.05	kPa	312.31	Calculated Property
Pvap	8.57	kPa	323.32	Calculated Property
Pvap	13.94	kPa	334.32	Calculated Property
Pvap	21.84	kPa	345.33	Calculated Property
Pvap	33.10	kPa	356.34	Calculated Property
Pvap	48.69	kPa	367.34	Calculated Property
Pvap	69.76	kPa	378.35	Calculated Property
Pvap	97.56	kPa	389.36	Calculated Property
Pvap	133.53	kPa	400.36	Calculated Property
Pvap	179.21	kPa	411.37	Calculated Property
Pvap	[5.05; 179.21]	kPa	[312.31; 411.37]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43152e+01
Coefficient B			-3.21617e+03
Coefficient C			-5.89740e+01
Reference			Ambrose, 1968
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			312.31
Temperature range, max.			411.37
Pvap	5.05	kPa	312.31	Calculated Property
Pvap	8.57	kPa	323.32	Calculated Property
Pvap	13.94	kPa	334.32	Calculated Property
Pvap	21.84	kPa	345.33	Calculated Property
Pvap	33.10	kPa	356.34	Calculated Property
Pvap	48.69	kPa	367.34	Calculated Property
Pvap	69.76	kPa	378.35	Calculated Property
Pvap	97.56	kPa	389.36	Calculated Property
Pvap	133.53	kPa	400.36	Calculated Property
Pvap	179.21	kPa	411.37	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, pentafluoromethyl-.

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 ChEDL chemicals 1.5.2, from Marsh, K. N.; Abramson, A.; Ambrose, D.; Morton, D. W.; Nikitin, E.; Tsonopoulos, C.; Young, C. L. Vapor-Liquid Critical Properties of Elements and Compounds. 10. Organic Compounds Containing Halogens. J. Chem. Eng. Data 2007, 52, 1509-1538.
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure
• Zabransky, M., Ruzicka, V., Majer, V. and Domalski, E. (1997), Heat Capacity of Liquids: Critical Review and Recommended Values - Monograph No. 6, J. Phys. & Chem. Ref. Data (JPCRD), National Institute of Standards and Technology, Gaithersburg, MD

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