Chemical Properties of 1,3-Butadiene, 1,1,2,3,4,4-hexachloro- (CAS 87-68-3)

InChI

InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

InChI Key

RWNKSTSCBHKHTB-UHFFFAOYSA-N

Formula

C4Cl6

SMILES

ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

Molecular Weight¹

260.76

CAS

87-68-3

Other Names

• 1,1,2,3,4,4-Hexachloro-1,3-butadiene
• 1,1,2,3,4,4-Hexachloro-buta-1,3-diene
• 1,1,2,3,4,4-hexachlorobuta-1,3-diene
• 1,3-Butadiene, hexachloro-
• 1,3-Hexachlorobutadiene
• Butadiene, hexachloro-
• C 46
• Dolen-pur
• Gp-40-66:120
• HCB
• HCBD
• Hexachlor-1,3-butadien
• Hexachlorbutadiene
• Hexachloro-1,3-Butadiene
• Hexachlorobutadiene
• Hexachlorobutadiene-(1,3)
• NSC 3701
• PERCHLOROBUTADIENE
• Perchloro-1,3-butadiene
• Rcra waste number U128
• UN 2279
• hexachlorobuta-1,3-diene

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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_fH°_liquid : Liquid phase 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).
• 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.
• I : 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
ΔcH°liquid	-1691.70 ± 3.30	kJ/mol	NIST
ΔfG°	37.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-25.05	kJ/mol	Joback Calculated Property
ΔfH°liquid	-24.50 ± 3.60	kJ/mol	NIST
ΔfusH°	26.46	kJ/mol	Joback Calculated Property
ΔvapH°	51.04	kJ/mol	Joback Calculated Property
log10WS	[-4.92; -4.91]
log10WS	-4.91		Aq. Sol...
log10WS	-4.92		Estimat...
logPoct/wat	4.757		Crippen Calculated Property
McVol	132.060	ml/mol	McGowan Calculated Property
Pc	3460.21	kPa	Joback Calculated Property
Inp	[205.80; 1259.00]
Inp	1229.98		NIST
Inp	1231.20		NIST
Inp	1233.94		NIST
Inp	1196.10		NIST
Inp	1223.00		NIST
Inp	1211.00		NIST
Inp	1259.00		NIST
Inp	1206.00		NIST
Inp	1222.00		NIST
Inp	Outlier 205.80		NIST
Inp	Outlier 205.80		NIST
Inp	1231.20		NIST
I	[1480.00; 1480.00]
I	1480.00		NIST
I	1480.00		NIST
I	1480.00		NIST
Tboil	488.20	K	NIST
Tc	772.00	K	Joback Calculated Property
Tfus	248.36	K	Joback Calculated Property
Vc	0.517	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[184.96; 202.54]	J/mol×K	[523.34; 772.00]
Cp,gas	184.96	J/mol×K	523.34	Joback Calculated Property
Cp,gas	189.05	J/mol×K	564.78	Joback Calculated Property
Cp,gas	192.56	J/mol×K	606.23	Joback Calculated Property
Cp,gas	195.59	J/mol×K	647.67	Joback Calculated Property
Cp,gas	198.20	J/mol×K	689.11	Joback Calculated Property
Cp,gas	200.49	J/mol×K	730.56	Joback Calculated Property
Cp,gas	202.54	J/mol×K	772.00	Joback Calculated Property
ΔvapH	[58.60; 60.40]	kJ/mol	[408.00; 413.50]
ΔvapH	60.40	kJ/mol	408.00	NIST
ΔvapH	58.60	kJ/mol	413.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[359.48; 522.88]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.26620e+01
Coefficient B			-2.95853e+03
Coefficient C			-1.20391e+02
Temperature range, min.			359.48
Temperature range, max.			522.88
Pvap	1.33	kPa	359.48	Calculated Property
Pvap	3.19	kPa	377.64	Calculated Property
Pvap	6.82	kPa	395.79	Calculated Property
Pvap	13.25	kPa	413.95	Calculated Property
Pvap	23.83	kPa	432.10	Calculated Property
Pvap	40.17	kPa	450.26	Calculated Property
Pvap	64.14	kPa	468.41	Calculated Property
Pvap	97.76	kPa	486.57	Calculated Property
Pvap	143.19	kPa	504.72	Calculated Property
Pvap	202.63	kPa	522.88	Calculated Property
Pvap	[4.05e-04; 2712.56]	kPa	[252.15; 741.00]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			4.63392e+01
Coefficient B			-8.06986e+03
Coefficient C			-3.97881e+00
Coefficient D			-2.27853e-06
Temperature range, min.			252.15
Temperature range, max.			741.00
Pvap	4.05e-04	kPa	252.15	Calculated Property
Pvap	0.05	kPa	306.47	Calculated Property
Pvap	1.28	kPa	360.78	Calculated Property
Pvap	12.42	kPa	415.10	Calculated Property
Pvap	64.73	kPa	469.42	Calculated Property
Pvap	220.22	kPa	523.73	Calculated Property
Pvap	551.97	kPa	578.05	Calculated Property
Pvap	1102.67	kPa	632.37	Calculated Property
Pvap	1851.59	kPa	686.68	Calculated Property
Pvap	2712.56	kPa	741.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Butadiene, 1,1,2,3,4,4-hexachloro-.

Mixtures

• 1,3-Butadiene, 1,1,2,3,4,4-hexachloro- + Water

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Influence of Temperature and Surfactants on the Solubilization of Hexachlorobutadiene and Hexachloroethane
• Determination of Henry's Law Constants Using Internal Standards with Benchmark Values
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.