Chemical Properties of Benzene, bromopentafluoro- (CAS 344-04-7)

InChI

InChI=1S/C6BrF5/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChI Key

XEKTVXADUPBFOA-UHFFFAOYSA-N

Formula

C6BrF5

SMILES

Fc1c(F)c(F)c(Br)c(F)c1F

Molecular Weight¹

246.96

CAS

344-04-7

Other Names

• Bromopentafluorobenzene
• Bromoperfluorobenzene
• Pentafluorobromobenzene
• Pentafluorophenyl bromide

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_sat : Molar heat capacity at saturation pressure (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3550		KDB
EA	1.15 ± 0.11	eV	NIST
ΔfG°	-895.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-712.00 ± 5.60	kJ/mol	NIST
ΔfusH°	24.08	kJ/mol	Joback Calculated Property
ΔvapH°	[43.05; 43.10]	kJ/mol
ΔvapH°	43.05 ± 0.21	kJ/mol	NIST
ΔvapH°	43.10 ± 0.20	kJ/mol	NIST
IE	[9.57; 9.67]	eV
IE	9.62 ± 0.05	eV	NIST
IE	9.67 ± 0.02	eV	NIST
IE	9.60 ± 0.10	eV	NIST
IE	9.57	eV	NIST
logPoct/wat	3.145		Crippen Calculated Property
McVol	97.990	ml/mol	McGowan Calculated Property
Pc	3000.00	kPa	KDB
Tboil	[410.00; 410.20]	K
Tboil	410.00	K	KDB
Tboil	410.00	K	NIST
Tboil	410.00	K	NIST
Tboil	Outlier 410.20	K	NIST
Tboil	410.00	K	NIST
Tc	601.00	K	KDB
Tfus	242.00	K	KDB
Vc	0.379	m3/kmol	Relay (1.0) Calculated Property

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
Csat	[213.20; 219.10]	J/mol×K	[250.00; 280.00]
Csat	213.20	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
Csat	214.80	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
Csat	216.80	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
Csat	217.50	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
Csat	219.10	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
ΔvapH	[38.00; 38.20]	kJ/mol	[461.00; 468.00]
ΔvapH	38.20	kJ/mol	461.00	NIST
ΔvapH	38.00	kJ/mol	468.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[143.24; 239.57]	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			7.36700e+01
Coefficient B			2.94600e-01
Coefficient C			-1.52000e-04
Coefficient D			2.33000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	143.24	J/mol×K	273.00	Calculated Property
Cp,gas	159.90	J/mol×K	353.78	Calculated Property
Cp,gas	174.90	J/mol×K	434.56	Calculated Property
Cp,gas	188.31	J/mol×K	515.33	Calculated Property
Cp,gas	200.21	J/mol×K	596.11	Calculated Property
Cp,gas	210.66	J/mol×K	676.89	Calculated Property
Cp,gas	219.76	J/mol×K	757.67	Calculated Property
Cp,gas	227.55	J/mol×K	838.44	Calculated Property
Cp,gas	234.13	J/mol×K	919.22	Calculated Property
Cp,gas	239.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[300.76; 437.92]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.38810e+01
Coefficient B			-3.18029e+03
Coefficient C			-6.68050e+01
Temperature range, min.			300.76
Temperature range, max.			437.92
Pvap	1.33	kPa	300.76	Calculated Property
Pvap	3.06	kPa	316.00	Calculated Property
Pvap	6.39	kPa	331.24	Calculated Property
Pvap	12.30	kPa	346.48	Calculated Property
Pvap	22.14	kPa	361.72	Calculated Property
Pvap	37.61	kPa	376.96	Calculated Property
Pvap	60.79	kPa	392.20	Calculated Property
Pvap	94.13	kPa	407.44	Calculated Property
Pvap	140.40	kPa	422.68	Calculated Property
Pvap	202.65	kPa	437.92	Calculated Property
Pvap	[113.93; 1041.84]	kPa	[414.15; 521.15]	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			5.60422e+01
Coefficient B			-6.69908e+03
Coefficient C			-5.90024e+00
Coefficient D			2.47841e-06
Coefficient E			0.00000e+00
Temperature range, min.			414.15
Temperature range, max.			521.15
Pvap	113.93	kPa	414.15	Calculated Property
Pvap	155.20	kPa	426.04	Calculated Property
Pvap	207.40	kPa	437.93	Calculated Property
Pvap	272.35	kPa	449.82	Calculated Property
Pvap	351.96	kPa	461.71	Calculated Property
Pvap	448.23	kPa	473.59	Calculated Property
Pvap	563.23	kPa	485.48	Calculated Property
Pvap	699.06	kPa	497.37	Calculated Property
Pvap	857.87	kPa	509.26	Calculated Property
Pvap	1041.84	kPa	521.15	Calculated Property
Pvap	[115.69; 1043.22]	kPa	[414.76; 521.34]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42163e+01
Coefficient B			-3.33323e+03
Coefficient C			-6.26090e+01
Reference			Evans and Tiley, 1966
Temperature range, min.			414.76
Temperature range, max.			521.34
Pvap	115.69	kPa	414.76	Calculated Property
Pvap	157.41	kPa	426.60	Calculated Property
Pvap	210.06	kPa	438.44	Calculated Property
Pvap	275.43	kPa	450.29	Calculated Property
Pvap	355.38	kPa	462.13	Calculated Property
Pvap	451.85	kPa	473.97	Calculated Property
Pvap	566.85	kPa	485.81	Calculated Property
Pvap	702.39	kPa	497.66	Calculated Property
Pvap	860.51	kPa	509.50	Calculated Property
Pvap	1043.22	kPa	521.34	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, bromopentafluoro-.

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• 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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