Chemical Properties of Hexachlorocyclopentadiene (CAS 77-47-4)

InChI

InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

InChI Key

VUNCWTMEJYMOOR-UHFFFAOYSA-N

Formula

C5Cl6

SMILES

ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl

Molecular Weight¹

272.77

CAS

77-47-4

Other Names

• 1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene
• 1,2,3,4,5,5-Hexachloro-cyclopenta-1,3-diene
• 1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene
• 1,3-Cyclopentadiene, 1,2,3,4,5,5-hexachloro-
• 1,3-Cyclopentadiene, hexachloro-
• C 56
• Cyclopentadiene, hexachloro-
• Graphlox
• HCCPD
• HRS 1655
• Hexachlorcyklopentadien
• Hexachloro-1,3-cyclopentadiene
• NCI-C55607
• NSC 9235
• Perchloro-1,3-cyclopentadiene
• Perchlorocyclopentadiene
• Rcra waste number U130
• UN 2646

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_subH : Enthalpy of sublimation 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-2030.00 ± 3.00	kJ/mol	NIST
ΔfH°gas	-11.70 ± 4.40	kJ/mol	NIST
ΔfH°liquid	-79.20 ± 3.10	kJ/mol	NIST
ΔfusH°	22.41	kJ/mol	Joback Calculated Property
ΔvapH°	67.00 ± 1.00	kJ/mol	NIST
log10WS	-5.18		Aq. Solubility Prediction
logPoct/wat	4.552		Crippen Calculated Property
McVol	135.290	ml/mol	McGowan Calculated Property
Inp	[228.10; 1328.00]
Inp	1314.30		NIST
Inp	1326.80		NIST
Inp	1328.00		NIST
Inp	1318.00		NIST
Inp	1318.00		NIST
Inp	228.10		NIST
Inp	228.10		NIST
Tboil	507.03	K	Relay (1.0) Calculated Property
Tfus	264.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[152.08; 242.77]	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			3.79700e+01
Coefficient B			5.93200e-01
Coefficient C			-7.37000e-04
Coefficient D			3.48600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	152.08	J/mol×K	273.00	Calculated Property
Cp,gas	171.02	J/mol×K	353.78	Calculated Property
Cp,gas	185.18	J/mol×K	434.56	Calculated Property
Cp,gas	195.65	J/mol×K	515.33	Calculated Property
Cp,gas	203.53	J/mol×K	596.11	Calculated Property
Cp,gas	209.94	J/mol×K	676.89	Calculated Property
Cp,gas	215.96	J/mol×K	757.67	Calculated Property
Cp,gas	222.70	J/mol×K	838.44	Calculated Property
Cp,gas	231.27	J/mol×K	919.22	Calculated Property
Cp,gas	242.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.31e-03; 2930.13]	kPa	[284.49; 746.00]	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			1.04916e+02
Coefficient B			-1.11253e+04
Coefficient C			-1.27868e+01
Coefficient D			4.60213e-06
Coefficient E			0.00000e+00
Temperature range, min.			284.49
Temperature range, max.			746.00
Pvap	2.31e-03	kPa	284.49	Calculated Property
Pvap	0.13	kPa	335.77	Calculated Property
Pvap	1.96	kPa	387.05	Calculated Property
Pvap	13.98	kPa	438.33	Calculated Property
Pvap	60.34	kPa	489.61	Calculated Property
Pvap	185.64	kPa	540.88	Calculated Property
Pvap	452.22	kPa	592.16	Calculated Property
Pvap	935.51	kPa	643.44	Calculated Property
Pvap	1724.42	kPa	694.72	Calculated Property
Pvap	2930.13	kPa	746.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexachlorocyclopentadiene.

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).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.