Chemical Properties of Benzene, 1-fluoro-4-(trifluoromethyl)- (CAS 402-44-8)

InChI

InChI=1S/C7H4F4/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H

InChI Key

UNNNAIWPDLRVRN-UHFFFAOYSA-N

Formula

C7H4F4

SMILES

Fc1ccc(C(F)(F)F)cc1

Molecular Weight¹

164.10

CAS

402-44-8

Other Names

• 1-Fluoro-4-(trifluoromethyl)benzene
• 4-Fluorobenzotrifluoride
• NSC 88289
• Toluene, p,«alpha»,«alpha»,«alpha»-tetrafluoro-
• Toluene, p,«alpha»,«alpha»,«alpha»-tetrafluoro-
• p,«alpha»,«alpha»,«alpha»-Tetrafluorotoluene
• p,«alpha»,«alpha»,«alpha»-Tetrafluorotoluene
• p-(Trifluoromethyl)fluorobenzene
• p-Fluorobenzotrifluoride
• p-Fluorotrifluoromethylbenzene
• «alpha»,«alpha»,«alpha»,4-tetrafluorotoluene
• «alpha»,«alpha»,«alpha»,p-Tetrafluorotoluene
• «alpha»,«alpha»,«alpha»,4-tetrafluorotoluene
• «alpha»,«alpha»,«alpha»,p-Tetrafluorotoluene

• C_p,gas : Ideal gas 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_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).
• 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
ΔfG°	-665.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-755.94	kJ/mol	Joback Calculated Property
ΔfusH°	12.44	kJ/mol	Joback Calculated Property
ΔvapH°	29.55	kJ/mol	Joback Calculated Property
IE	9.98	eV	NIST
log10WS	-2.91		Crippen Calculated Property
logPoct/wat	2.845		Crippen Calculated Property
McVol	92.810	ml/mol	McGowan Calculated Property
Pc	3322.01	kPa	Joback Calculated Property
Tboil	[375.90; 376.70]	K
Tboil	375.90	K	NIST
Tboil	376.70	K	NIST
Tc	566.36	K	Joback Calculated Property
Tfus	212.37	K	Joback Calculated Property
Vc	0.381	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.38; 226.36]	J/mol×K	[385.07; 566.36]
Cp,gas	174.38	J/mol×K	385.07	Joback Calculated Property
Cp,gas	184.55	J/mol×K	415.28	Joback Calculated Property
Cp,gas	194.08	J/mol×K	445.50	Joback Calculated Property
Cp,gas	203.00	J/mol×K	475.71	Joback Calculated Property
Cp,gas	211.34	J/mol×K	505.93	Joback Calculated Property
Cp,gas	219.11	J/mol×K	536.14	Joback Calculated Property
Cp,gas	226.36	J/mol×K	566.36	Joback Calculated Property
ΔvapH	35.80	kJ/mol	333.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[272.72; 384.91]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64671e+01
Coefficient B			-4.03068e+03
Coefficient C			-2.35950e+01
Temperature range, min.			272.72
Temperature range, max.			384.91
Pvap	1.33	kPa	272.72	Calculated Property
Pvap	2.88	kPa	285.19	Calculated Property
Pvap	5.81	kPa	297.65	Calculated Property
Pvap	11.02	kPa	310.12	Calculated Property
Pvap	19.81	kPa	322.58	Calculated Property
Pvap	33.97	kPa	335.05	Calculated Property
Pvap	55.90	kPa	347.51	Calculated Property
Pvap	88.65	kPa	359.98	Calculated Property
Pvap	136.03	kPa	372.44	Calculated Property
Pvap	202.66	kPa	384.91	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1-fluoro-4-(trifluoromethyl)-.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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