Chemical Properties of Ethane, 1,1,2,2-tetrabromo- (CAS 79-27-6)

InChI

InChI=1S/C2H2Br4/c3-1(4)2(5)6/h1-2H

InChI Key

QXSZNDIIPUOQMB-UHFFFAOYSA-N

Formula

C2H2Br4

SMILES

BrC(Br)C(Br)Br

Molecular Weight¹

345.65

CAS

79-27-6

Other Names

• 1,1,2,2-Tetrabromaethan
• 1,1,2,2-Tetrabromoetano
• 1,1,2,2-Tetrabromoethylene
• 1,1,2,2-Tetrabroomethaan
• 1,1,2,2-tetrabromoethane
• Acetylene tetrabomide
• Muthmann's liquid
• NSC 406889
• TBE
• TETRABROMOETHANE
• acetylene tetrabromide
• s-Tetrabromoethane
• sym-Tetrabromoethane
• tetrabromoacetylene

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• γ : Surface Tension (N/m).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3610		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfH°gas	20.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.03	kJ/mol	Joback Calculated Property
ΔvapH°	59.29	kJ/mol	Relay (1.0) Calculated Property
IE	10.31	eV	Relay (1.0) Calculated Property
log10WS	-2.72		Aq. Solubility Prediction
logPoct/wat	3.218		Crippen Calculated Property
McVol	109.040	ml/mol	McGowan Calculated Property
Pc	6258.85	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[1206.00; 1269.00]
Inp	1226.00		NIST
Inp	1226.00		NIST
Inp	1245.00		NIST
Inp	1206.00		NIST
Inp	1265.00		NIST
Inp	1269.00		NIST
Tboil	[407.15; 516.70]	K
Tboil	407.15	K	KDB
Tboil	516.70	K	NIST
Tc	806.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[272.20; 273.15]	K
Tfus	273.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	273.15	K	KDB
Tfus	272.20 ± 0.60	K	NIST
Vc	0.402	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	[165.70; 184.00]	J/mol×K	[298.00; 350.00]
Cp,liquid	165.70	J/mol×K	298.00	NIST
Cp,liquid	170.00	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
Cp,liquid	173.00	J/mol×K	320.00	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	177.00	J/mol×K	330.00	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	180.00	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	184.00	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
ΔvapH	56.90	kJ/mol	493.00	NIST
n0	[1.62926; 1.63535]		[293.15; 303.15]
n0	1.63535		293.15	Excess molar volumes and viscosities of (1,1,2,2-tetrabromoethane + 1-alkanols) at T = (293.15 and 303.15) K
n0	1.63535		293.15	Densities, excess molar volumes, and refractive indices of 1,1,2,2-tetrabromoethane and 1-alkanols binary mixtures
n0	1.62926		303.15	Densities, excess molar volumes, and refractive indices of 1,1,2,2-tetrabromoethane and 1-alkanols binary mixtures

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[103.23; 159.87]	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			3.04700e+01
Coefficient B			3.58400e-01
Coefficient C			-3.77000e-04
Coefficient D			1.48000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	103.23	J/mol×K	273.00	Calculated Property
Cp,gas	116.63	J/mol×K	353.78	Calculated Property
Cp,gas	127.17	J/mol×K	434.56	Calculated Property
Cp,gas	135.30	J/mol×K	515.33	Calculated Property
Cp,gas	141.50	J/mol×K	596.11	Calculated Property
Cp,gas	146.23	J/mol×K	676.89	Calculated Property
Cp,gas	149.97	J/mol×K	757.67	Calculated Property
Cp,gas	153.18	J/mol×K	838.44	Calculated Property
Cp,gas	156.32	J/mol×K	919.22	Calculated Property
Cp,gas	159.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0077964; 0.0003043]	Pa×s	[272.83; 564.20]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.11346e+01
Coefficient B			1.71352e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			272.83
Temperature range, max.			564.20
η	0.0077964	Pa×s	272.83	Calculated Property
η	0.0040047	Pa×s	305.21	Calculated Property
η	0.0023375	Pa×s	337.58	Calculated Property
η	0.0014991	Pa×s	369.96	Calculated Property
η	0.0010327	Pa×s	402.33	Calculated Property
η	0.0007520	Pa×s	434.70	Calculated Property
η	0.0005722	Pa×s	467.08	Calculated Property
η	0.0004511	Pa×s	499.45	Calculated Property
η	0.0003661	Pa×s	531.83	Calculated Property
η	0.0003043	Pa×s	564.20	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[393.32; 546.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54484e+01
Coefficient B			-4.67772e+03
Coefficient C			-8.47790e+01
Temperature range, min.			393.32
Temperature range, max.			546.23
Pvap	1.33	kPa	393.32	Calculated Property
Pvap	2.94	kPa	410.31	Calculated Property
Pvap	6.00	kPa	427.30	Calculated Property
Pvap	11.44	kPa	444.29	Calculated Property
Pvap	20.58	kPa	461.28	Calculated Property
Pvap	35.18	kPa	478.27	Calculated Property
Pvap	57.55	kPa	495.26	Calculated Property
Pvap	90.52	kPa	512.25	Calculated Property
Pvap	137.54	kPa	529.24	Calculated Property
Pvap	202.63	kPa	546.23	Calculated Property
Pvap	[1.74e-04; 4860.33]	kPa	[273.15; 824.00]	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			1.90307e+02
Coefficient B			-1.58728e+04
Coefficient C			-2.52435e+01
Coefficient D			1.02136e-05
Coefficient E			0.00000e+00
Temperature range, min.			273.15
Temperature range, max.			824.00
Pvap	1.74e-04	kPa	273.15	Calculated Property
Pvap	0.06	kPa	334.36	Calculated Property
Pvap	2.26	kPa	395.56	Calculated Property
Pvap	22.01	kPa	456.77	Calculated Property
Pvap	102.78	kPa	517.97	Calculated Property
Pvap	310.27	kPa	579.18	Calculated Property
Pvap	722.90	kPa	640.38	Calculated Property
Pvap	1451.36	kPa	701.59	Calculated Property
Pvap	2696.24	kPa	762.79	Calculated Property
Pvap	4860.33	kPa	824.00	Calculated Property
Pvap	[0.13; 101.75]	kPa	[338.00; 516.70]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.60032e+01
Coefficient B			-5.51114e+03
Coefficient C			-3.24450e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			338.00
Temperature range, max.			516.70
Pvap	0.13	kPa	338.00	Calculated Property
Pvap	0.39	kPa	357.86	Calculated Property
Pvap	1.04	kPa	377.71	Calculated Property
Pvap	2.48	kPa	397.57	Calculated Property
Pvap	5.41	kPa	417.42	Calculated Property
Pvap	10.91	kPa	437.28	Calculated Property
Pvap	20.62	kPa	457.13	Calculated Property
Pvap	36.82	kPa	476.99	Calculated Property
Pvap	62.55	kPa	496.84	Calculated Property
Pvap	101.75	kPa	516.70	Calculated Property

Property	Value	Unit	Temperature (K)	Source
γ	[0.05; 0.02]	N/m	[273.15; 516.65]	Jasper (1972), surface tension of pure liquid compounds Compiled value
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is γ in N/m, T in K
Coefficient A			9.23318e-02
Coefficient B			-1.46300e-04
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			273.15
Temperature range, max.			516.65
γ	0.05	N/m	273.15	Calculated Property
γ	0.05	N/m	300.21	Calculated Property
γ	0.04	N/m	327.26	Calculated Property
γ	0.04	N/m	354.32	Calculated Property
γ	0.04	N/m	381.37	Calculated Property
γ	0.03	N/m	408.43	Calculated Property
γ	0.03	N/m	435.48	Calculated Property
γ	0.02	N/m	462.54	Calculated Property
γ	0.02	N/m	489.59	Calculated Property
γ	0.02	N/m	516.65	Calculated Property

Similar Compounds

Find more compounds similar to Ethane, 1,1,2,2-tetrabromo-.

Mixtures

• Ethane, 1,1,2,2-tetrabromo- + 1-Pentanol
• Ethane, 1,1,2,2-tetrabromo- + 1-Hexanol
• Ethane, 1,1,2,2-tetrabromo- + 1-Octanol
• Ethane, 1,1,2,2-tetrabromo- + 1-Decanol
• 1-Heptanol + Ethane, 1,1,2,2-tetrabromo-

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).
• Jasper (1972), surface tension of pure liquid compounds ChEDL chemicals 1.5.2, from Jasper, J. J. The Surface Tension of Pure Liquid Compounds. J. Phys. Chem. Ref. Data 1972, 1, 841-1010 (as transcribed in Lange's Handbook).
• 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
• Excess molar volumes and viscosities of (1,1,2,2-tetrabromoethane + 1-alkanols) at T = (293.15 and 303.15) K
• Densities, excess molar volumes, and refractive indices of 1,1,2,2-tetrabromoethane and 1-alkanols binary mixtures
• 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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