Chemical Properties of Heptachlor (CAS 76-44-8)

InChI

InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

InChI Key

FRCCEHPWNOQAEU-UHFFFAOYSA-N

Formula

C10H5Cl7

SMILES

ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl

Molecular Weight¹

373.32

CAS

76-44-8

Other Names

• 1(3a),4,5,6,7,8,8-Heptachloro-3a(1),4,7,7a-tetrahydro-4,7-methanoindene
• 1,4,5,6,7,10,10-Heptachloro-4,7,8,9-tetrahydro-4,7-endo-methyleneindene
• 1,4,5,6,7,10,10-Heptachloro-4,7,8,9-tetrahydro-4,7-methyleneindene
• 1,4,5,6,7,8,8-Eptacloro-3a,4,7,7a-tetraidro-4,7-endo-metano-indene
• 1,4,5,6,7,8,8-Heptachloor-3a,4,7,7a-tetrahydro-4,7-endo-methano-indeen
• 1,4,5,6,7,8,8-Heptachlor-3a,4,7,7,7a-tetrahydro-4,7-endo-methano-inden
• 1,4,5,6,7,8,8-Heptachloro-3a,4,7,7,7a-tetrahydro-4,7-methylene indene
• 1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-endo-methanoindene
• 1,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-endomethanoindene (heptachlor)
• 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene
• 1,4,5,6,7,8,8a-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindane
• 3,4,5,6,7,8,8a-Heptachlorodicyclopentadiene
• 3-Chlorochlordene
• 3a,4,5,6,7,8,8-Heptachloro-3a,4,7,7a-tetrahydro-4,7-methanoindene
• 4,7-Methano-1H-indene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-
• 4,7-Methanoindene, 1,4,5,6,7,8,8-heptachloro-3a,4,7,7a-tetrahydro-
• Aahepta
• Agroceres
• Arbinex 30TN
• Dicyclopentadiene, 3,4,5,6,7,8,8a-heptachloro-
• Drinox H-34
• E 3314
• ENT 15,152
• Eptacloro
• GPKh
• H-34
• H-60
• Hepta
• Heptachloor
• Heptachlorane
• Heptachlore
• Heptachlorotetrahydro-4,7-methanoindene
• Heptagran
• Heptamul
• Heptox
• Latka 104
• NCI-C00180
• NSC 8930
• Rcra waste number P059
• Rhodiachlor
• Technical heptachlor
• Velsicol 104
• Velsicol heptachlor

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	29.33	kJ/mol	Joback Calculated Property
log10WS	-6.32		Estimated Solubility
logPoct/wat	5.242		Crippen Calculated Property
McVol	196.260	ml/mol	McGowan Calculated Property
Inp	[1841.00; 1930.00]
Inp	1889.00		NIST
Inp	1910.00		NIST
Inp	1891.00		NIST
Inp	1890.00		NIST
Inp	1861.00		NIST
Inp	1863.00		NIST
Inp	1865.00		NIST
Inp	1867.00		NIST
Inp	1861.00		NIST
Inp	1863.00		NIST
Inp	1866.00		NIST
Inp	1867.00		NIST
Inp	1870.00		NIST
Inp	1860.70		NIST
Inp	1886.10		NIST
Inp	Outlier 1930.00		NIST
Inp	1922.00		NIST
Inp	1920.00		NIST
Inp	1841.00		NIST
Inp	1873.00		NIST
Inp	1870.00		NIST
Inp	1873.00		NIST
Inp	1890.00		NIST
Inp	1880.00		NIST
Inp	1861.00		NIST
Inp	1863.00		NIST
Inp	1922.00		NIST
Inp	1873.00		NIST
Inp	1890.00		NIST
Ip	[2484.00; 2505.00]
Ip	2484.00		NIST
Ip	2505.00		NIST
Ip	2505.00		NIST
Tfus	[366.00; 369.00]	K
Tfus	368.40	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	366.00 ± 1.00	K	NIST
Tfus	369.00 ± 0.20	K	NIST

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[2.09; 20.72]	kJ/mol	[362.20; 371.00]
ΔfusH	20.72	kJ/mol	362.20	NIST
ΔfusH	2.09	kJ/mol	371.00	NIST
ΔvapH	76.50	kJ/mol	398.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.40; 507.41]	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			-1.59810e+02
Coefficient B			2.00970e+00
Coefficient C			-2.54928e-03
Coefficient D			1.20680e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.40	J/mol×K	273.00	Calculated Property
Cp,gas	285.55	J/mol×K	353.78	Calculated Property
Cp,gas	331.15	J/mol×K	434.56	Calculated Property
Cp,gas	364.01	J/mol×K	515.33	Calculated Property
Cp,gas	387.94	J/mol×K	596.11	Calculated Property
Cp,gas	406.78	J/mol×K	676.89	Calculated Property
Cp,gas	424.33	J/mol×K	757.67	Calculated Property
Cp,gas	444.40	J/mol×K	838.44	Calculated Property
Cp,gas	470.83	J/mol×K	919.22	Calculated Property
Cp,gas	507.41	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Heptachlor.

Sources

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