Chemical Properties of Benzene, 1,3-bis(trifluoromethyl)- (CAS 402-31-3)

InChI

InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

InChI Key

SJBBXFLOLUTGCW-UHFFFAOYSA-N

Formula

C8H4F6

SMILES

FC(F)(F)c1cccc(C(F)(F)F)c1

Molecular Weight¹

214.11

CAS

402-31-3

Other Names

• 1,3-Bis(trifluoromethyl)benzene
• 1,3-di(Trifluoromethyl)benzene
• NSC 10342
• m-Bis(trifluoromethyl)benzene
• m-Xylene, «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-hexafluoro-
• m-Xylene, «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-hexafluoro-
• «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-Hexafluoro-m-xylene
• «alpha»,«alpha»,«alpha»,«beta»,«beta»,«beta»-hexafluoro-m-xylene
• «alpha»«alpha»«alpha»-«alpha»',«alpha»',«alpha»' -Hexafluoro-m-xylol
• «alpha»,«alpha»,«alpha»,«alpha»',«alpha»',«alpha»'-Hexafluoro-m-xylene
• «alpha»,«alpha»,«alpha»,«beta»,«beta»,«beta»-hexafluoro-m-xylene
• «alpha»«alpha»«alpha»-«alpha»',«alpha»',«alpha»' -Hexafluoro-m-xylol

• 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).
• I_np : Non-polar retention indices.
• 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°	-1043.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-1177.55	kJ/mol	Joback Calculated Property
ΔfusH°	13.78	kJ/mol	Joback Calculated Property
ΔvapH°	28.85	kJ/mol	Joback Calculated Property
IE	10.57	eV	NIST
log10WS	-3.68		Crippen Calculated Property
logPoct/wat	3.724		Crippen Calculated Property
McVol	110.440	ml/mol	McGowan Calculated Property
Pc	2764.26	kPa	Joback Calculated Property
Inp	700.00		NIST
Tboil	[389.00; 389.20]	K
Tboil	389.00	K	NIST
Tboil	389.20	K	NIST
Tc	575.71	K	Joback Calculated Property
Tfus	227.24	K	Joback Calculated Property
Vc	0.462	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[230.05; 288.29]	J/mol×K	[403.26; 575.71]
Cp,gas	230.05	J/mol×K	403.26	Joback Calculated Property
Cp,gas	241.61	J/mol×K	432.00	Joback Calculated Property
Cp,gas	252.37	J/mol×K	460.74	Joback Calculated Property
Cp,gas	262.39	J/mol×K	489.48	Joback Calculated Property
Cp,gas	271.69	J/mol×K	518.23	Joback Calculated Property
Cp,gas	280.31	J/mol×K	546.97	Joback Calculated Property
Cp,gas	288.29	J/mol×K	575.71	Joback Calculated Property
ΔvapH	42.40	kJ/mol	314.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.68; 202.64]	kPa	[275.00; 485.11]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.13385e+01
Coefficient B			-2.60627e+03
Coefficient C			-5.26790e+01
Temperature range, min.			275.00
Temperature range, max.			485.11
Pvap	0.68	kPa	275.00	Calculated Property
Pvap	2.07	kPa	298.35	Calculated Property
Pvap	5.21	kPa	321.69	Calculated Property
Pvap	11.29	kPa	345.04	Calculated Property
Pvap	21.82	kPa	368.38	Calculated Property
Pvap	38.53	kPa	391.73	Calculated Property
Pvap	63.22	kPa	415.07	Calculated Property
Pvap	97.70	kPa	438.42	Calculated Property
Pvap	143.67	kPa	461.76	Calculated Property
Pvap	202.64	kPa	485.11	Calculated Property

Similar Compounds

Find more compounds similar to Benzene, 1,3-bis(trifluoromethyl)-.

Sources

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

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