Chemical Properties of 1,2,3,5-TETRAFLUOROBENZENE (CAS 2367-82-0)

InChI

InChI=1S/C6H2F4/c7-3-1-4(8)6(10)5(9)2-3/h1-2H

InChI Key

UHHYOKRQTQBKSB-UHFFFAOYSA-N

Formula

C6H2F4

SMILES

Fc1cc(F)c(F)c(F)c1

Molecular Weight¹

150.07

CAS

2367-82-0

Other Names

• 1,2,4,6-tetrafluorobenzene
• 1,3,4,5-tetrafluorobenzene
• benzene, 1,2,3,5-tetrafluoro-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fH°_gas : 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_l : Liquid Density (kg/m³).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	[0.3417; 0.3460]
ω	0.3417		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ω	0.3460		KDB
PAff	747.30	kJ/mol	NIST
BasG	719.60	kJ/mol	NIST
ΔfH°gas	-628.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.49	kJ/mol	Joback Calculated Property
ΔvapH°	[35.40; 36.00]	kJ/mol
ΔvapH°	36.00	kJ/mol	NIST
ΔvapH°	35.40	kJ/mol	NIST
IE	[9.53; 9.56]	eV
IE	9.55 ± 0.01	eV	NIST
IE	9.53 ± 0.00	eV	NIST
IE	9.55	eV	NIST
IE	9.56	eV	NIST
log10WS	-2.31		Aq. Solubility Prediction
logPoct/wat	2.243		Crippen Calculated Property
McVol	78.720	ml/mol	McGowan Calculated Property
Pc	[3747.00; 3750.00]	kPa
Pc	3750.00	kPa	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Pc	3747.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Pc	3747.00	kPa	KDB
Pc	3747.00 ± 6.00	kPa	NIST
S°liquid	257.30	J/mol×K	NIST
Tboil	[356.20; 357.61]	K
Tboil	357.61	K	KDB
Tboil	356.20	K	NIST
Tc	[535.15; 535.25]	K
Tc	535.20	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 10 Compiled value
Tc	535.15	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tc	535.25	K	KDB
Tc	535.25 ± 0.20	K	NIST
Tfus	[225.00; 225.15]	K
Tfus	225.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	225.00	K	KDB
Ttriple	[226.90; 226.90]	K
Ttriple	226.90 ± 0.02	K	NIST
Ttriple	226.90 ± 0.02	K	NIST
Vc	0.310	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Standard Gibbs free energy of formation 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	[174.40; 193.70]	J/mol×K	[230.00; 310.00]
Cp,liquid	174.40	J/mol×K	230.00	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	176.40	J/mol×K	240.00	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	178.50	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	180.70	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	183.10	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	183.80	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	185.50	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	188.10	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	190.30	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	190.30	J/mol×K	298.15	NIST
Cp,liquid	190.80	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	193.70	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
ΔfusH	[10.67; 10.67]	kJ/mol	[226.90; 226.90]
ΔfusH	10.67	kJ/mol	226.90	NIST
ΔfusH	10.67	kJ/mol	226.90	NIST
ΔfusH	10.67	kJ/mol	226.90	NIST
ΔfusH	10.67	kJ/mol	226.90	NIST
ΔvapH	[32.40; 36.00]	kJ/mol	[301.00; 400.50]
ΔvapH	36.00	kJ/mol	301.00	NIST
ΔvapH	36.00	kJ/mol	334.50	NIST
ΔvapH	32.40	kJ/mol	400.50	NIST
ρl	[1352.00; 1403.00]	kg/m3	[296.30; 325.90]
ρl	1403.00	kg/m3	296.30	Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide
ρl	1352.00	kg/m3	325.90	Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[115.95; 229.51]	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			3.07900e+01
Coefficient B			3.63600e-01
Coefficient C			-1.98280e-04
Coefficient D			3.34000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	115.95	J/mol×K	273.00	Calculated Property
Cp,gas	136.09	J/mol×K	353.78	Calculated Property
Cp,gas	154.09	J/mol×K	434.56	Calculated Property
Cp,gas	170.08	J/mol×K	515.33	Calculated Property
Cp,gas	184.15	J/mol×K	596.11	Calculated Property
Cp,gas	196.42	J/mol×K	676.89	Calculated Property
Cp,gas	206.98	J/mol×K	757.67	Calculated Property
Cp,gas	215.95	J/mol×K	838.44	Calculated Property
Cp,gas	223.42	J/mol×K	919.22	Calculated Property
Cp,gas	229.51	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[263.09; 356.95]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66435e+01
Coefficient B			-3.46280e+03
Coefficient C			-5.13750e+01
Temperature range, min.			263.09
Temperature range, max.			356.95
Pvap	1.33	kPa	263.09	Calculated Property
Pvap	2.87	kPa	273.52	Calculated Property
Pvap	5.78	kPa	283.95	Calculated Property
Pvap	10.95	kPa	294.38	Calculated Property
Pvap	19.68	kPa	304.81	Calculated Property
Pvap	33.78	kPa	315.23	Calculated Property
Pvap	55.63	kPa	325.66	Calculated Property
Pvap	88.34	kPa	336.09	Calculated Property
Pvap	135.77	kPa	346.52	Calculated Property
Pvap	202.63	kPa	356.95	Calculated Property
Pvap	[3.63; 3714.84]	kPa	[279.15; 535.00]	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			7.97998e+01
Coefficient B			-6.81695e+03
Coefficient C			-9.70897e+00
Coefficient D			7.53476e-06
Coefficient E			0.00000e+00
Temperature range, min.			279.15
Temperature range, max.			535.00
Pvap	3.63	kPa	279.15	Calculated Property
Pvap	15.32	kPa	307.58	Calculated Property
Pvap	48.61	kPa	336.01	Calculated Property
Pvap	124.96	kPa	364.43	Calculated Property
Pvap	274.38	kPa	392.86	Calculated Property
Pvap	534.58	kPa	421.29	Calculated Property
Pvap	950.43	kPa	449.72	Calculated Property
Pvap	1574.63	kPa	478.14	Calculated Property
Pvap	2470.18	kPa	506.57	Calculated Property
Pvap	3714.84	kPa	535.00	Calculated Property
Pvap	[3.66; 29.38]	kPa	[279.23; 322.98]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42382e+01
Coefficient B			-2.95096e+03
Coefficient C			-5.12000e+01
Reference			Findlay, 1969, 2
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			279.23
Temperature range, max.			322.98
Pvap	3.66	kPa	279.23	Calculated Property
Pvap	4.79	kPa	284.09	Calculated Property
Pvap	6.21	kPa	288.95	Calculated Property
Pvap	7.96	kPa	293.81	Calculated Property
Pvap	10.11	kPa	298.67	Calculated Property
Pvap	12.73	kPa	303.54	Calculated Property
Pvap	15.87	kPa	308.40	Calculated Property
Pvap	19.64	kPa	313.26	Calculated Property
Pvap	24.11	kPa	318.12	Calculated Property
Pvap	29.38	kPa	322.98	Calculated Property
Pvap	[3.66; 29.38]	kPa	[279.23; 322.98]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42382e+01
Coefficient B			-2.95096e+03
Coefficient C			-5.12000e+01
Reference			Findlay, 1969
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			279.23
Temperature range, max.			322.98
Pvap	3.66	kPa	279.23	Calculated Property
Pvap	4.79	kPa	284.09	Calculated Property
Pvap	6.21	kPa	288.95	Calculated Property
Pvap	7.96	kPa	293.81	Calculated Property
Pvap	10.11	kPa	298.67	Calculated Property
Pvap	12.73	kPa	303.54	Calculated Property
Pvap	15.87	kPa	308.40	Calculated Property
Pvap	19.64	kPa	313.26	Calculated Property
Pvap	24.11	kPa	318.12	Calculated Property
Pvap	29.38	kPa	322.98	Calculated Property

Similar Compounds

Find more compounds similar to 1,2,3,5-TETRAFLUOROBENZENE.

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.
• Cheméo Relay (1.0)
• Crippen Method
• Liquid-Liquid Equilibria in Binary Mixtures Containing Fluorinated Benzenes and Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• 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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