Chemical Properties of Benzene, 1,3,5-trichloro-2,4,6-trifluoro- (CAS 319-88-0)

InChI

InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11

InChI Key

QPXZZPSKCVNHFW-UHFFFAOYSA-N

Formula

C6Cl3F3

SMILES

Fc1c(Cl)c(F)c(Cl)c(F)c1Cl

Molecular Weight¹

235.42

CAS

319-88-0

Other Names

• 1,3,5-Trichloro-2,4,6-trifluorobenzene
• 1,3,5-Trichlorotrifluorobenzene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_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).
• 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_boilr : Boiling point at reduced pressure (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	0.4260		KDB
ΔfG°	-556.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-447.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.22	kJ/mol	Joback Calculated Property
ΔvapH°	53.80	kJ/mol	NIST
IE	[9.30; 9.48]	eV
IE	9.30	eV	NIST
IE	9.48 ± 0.02	eV	NIST
log10WS	-5.65		Relay (1.0) Calculated Property
logPoct/wat	4.064		Crippen Calculated Property
McVol	113.670	ml/mol	McGowan Calculated Property
Pc	[3270.00; 3270.00]	kPa
Pc	3270.00	kPa	KDB
Pc	3270.00 ± 40.00	kPa	NIST
S°solid,1 bar	[243.30; 245.35]	J/mol×K
S°solid,1 bar	243.30	J/mol×K	NIST
S°solid,1 bar	245.35	J/mol×K	NIST
Tboil	471.52	K	KDB
Tc	[684.80; 684.80]	K
Tc	684.80	K	KDB
Tc	684.80 ± 0.40	K	NIST
Tfus	371.44	K	Relay (1.0) Calculated Property
Ttriple	[334.16; 335.01]	K
Ttriple	335.01 ± 0.02	K	NIST
Ttriple	334.16 ± 0.02	K	NIST
Ttriple	335.01 ± 0.02	K	NIST
Ttriple	334.16 ± 0.02	K	NIST
Vc	0.448	m3/kmol	KDB
Zc	0.2572910		KDB

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[236.70; 239.00]	J/mol×K	[340.00; 350.00]
Cp,liquid	236.70	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	239.00	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,solid	[197.00; 197.95]	J/mol×K	[298.15; 298.15]
Cp,solid	197.00	J/mol×K	298.15	NIST
Cp,solid	197.95	J/mol×K	298.15	NIST
ΔfusH	[19.83; 19.85]	kJ/mol	[334.16; 335.01]
ΔfusH	19.85	kJ/mol	334.16	NIST
ΔfusH	19.85	kJ/mol	334.16	NIST
ΔfusH	19.83	kJ/mol	335.00	NIST
ΔfusH	19.83	kJ/mol	335.00	NIST
ΔfusH	19.83	kJ/mol	335.01	NIST
ΔfusH	19.83	kJ/mol	335.01	NIST
ΔvapH	49.20	kJ/mol	430.00	NIST
ΔfusS	[59.19; 59.40]	J/mol×K	[334.16; 335.01]
ΔfusS	59.40	J/mol×K	334.16	NIST
ΔfusS	59.40	J/mol×K	334.16	NIST
ΔfusS	59.19	J/mol×K	335.01	NIST
ΔfusS	59.19	J/mol×K	335.01	NIST

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[352.60; 352.70]	K	[1.60; 1.60]
Tboilr	352.70	K	1.60	NIST
Tboilr	352.60	K	1.60	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[153.07; 241.17]	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			9.19700e+01
Coefficient B			2.53200e-01
Coefficient C			-1.09000e-04
Coefficient D			5.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	153.07	J/mol×K	273.00	Calculated Property
Cp,gas	168.13	J/mol×K	353.78	Calculated Property
Cp,gas	181.83	J/mol×K	434.56	Calculated Property
Cp,gas	194.19	J/mol×K	515.33	Calculated Property
Cp,gas	205.23	J/mol×K	596.11	Calculated Property
Cp,gas	214.97	J/mol×K	676.89	Calculated Property
Cp,gas	223.41	J/mol×K	757.67	Calculated Property
Cp,gas	230.59	J/mol×K	838.44	Calculated Property
Cp,gas	236.50	J/mol×K	919.22	Calculated Property
Cp,gas	241.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[348.72; 501.87]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.45732e+01
Coefficient B			-4.03336e+03
Coefficient C			-6.63860e+01
Temperature range, min.			348.72
Temperature range, max.			501.87
Pvap	1.33	kPa	348.72	Calculated Property
Pvap	3.00	kPa	365.74	Calculated Property
Pvap	6.20	kPa	382.75	Calculated Property
Pvap	11.88	kPa	399.77	Calculated Property
Pvap	21.38	kPa	416.79	Calculated Property
Pvap	36.44	kPa	433.80	Calculated Property
Pvap	59.24	kPa	450.82	Calculated Property
Pvap	92.41	kPa	467.84	Calculated Property
Pvap	139.05	kPa	484.85	Calculated Property
Pvap	202.64	kPa	501.87	Calculated Property
Pvap	[2.82; 3027.08]	kPa	[364.00; 678.58]	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			9.25168e+01
Coefficient B			-9.57434e+03
Coefficient C			-1.11720e+01
Coefficient D			5.31858e-06
Coefficient E			0.00000e+00
Temperature range, min.			364.00
Temperature range, max.			678.58
Pvap	2.82	kPa	364.00	Calculated Property
Pvap	11.68	kPa	398.95	Calculated Property
Pvap	36.87	kPa	433.91	Calculated Property
Pvap	95.07	kPa	468.86	Calculated Property
Pvap	210.38	kPa	503.81	Calculated Property
Pvap	414.16	kPa	538.77	Calculated Property
Pvap	745.06	kPa	573.72	Calculated Property
Pvap	1249.99	kPa	608.67	Calculated Property
Pvap	1986.50	kPa	643.63	Calculated Property
Pvap	3027.08	kPa	678.58	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,3,5-trichloro-2,4,6-trifluoro-.

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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