Chemical Properties of Aldrin (CAS 309-00-2)

InChI

InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5+,6+,7-,10+,11-

InChI Key

QBYJBZPUGVGKQQ-SJJAEHHWSA-N

Formula

C12H8Cl6

SMILES

ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl

Molecular Weight¹

364.91

CAS

309-00-2

Other Names

• (1R,4S,4aS,5S,8R,8aR)-1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-Hexahydro-1,4-endo-exo-5,8-dimethanonaphthalene
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanonaphthalene, endo,exo-
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo-1,4-exo-5,8-dimethanonaphthalene
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo-exo-1,4:5,8-dimethanonaphthalene
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-endo-exo-1,4:5,8-dimethylnaphthalene (aldrin)
• 1,2,3,4,10,10-Hexachloro-1,4,4a,5,8,8a-hexahydro-exo-1,4-endo-5,8-dimethanonaphthalene
• 1,2,3,4,10,10-Hexachloro-1«alpha»,4«alpha»,4a«beta»,5«alpha»,8«alpha»,8a«beta»-hexahydro1,4:5,8-dimethanonaphthalene
• 1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, (1«alpha»,4«alpha»,4a«beta»,5«alpha»,8«alpha»,8a«beta»)-
• 1,4:5,8-Dimethanonaphthalene, 1,2,3,4,10,10-hexachloro-1,4,4a,5,8,8a-hexahydro-, endo,exo-
• Aldocit
• Aldrex
• Aldrex 40
• Aldrin Dust
• Aldrin-R
• Aldrine
• Aldrite
• Aldron
• Aldrosol
• Algran
• Compound 118
• Drinox
• ENT 15,949
• HHDN
• HHPN
• Hexachlorohexahydro-endo, exo-dimethanonaphthalene
• Kortofin
• NCI-C00044
• OMS-194
• Octalene
• SD 2794
• Seedrin
• Tatuzinho
• Tipula

• 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_subH : Enthalpy of sublimation 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).
• P_vap : Vapor pressure (kPa).
• 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°	30.54	kJ/mol	Joback Calculated Property
log10WS	-6.31		Estimated Solubility
logPoct/wat	5.270		Crippen Calculated Property
McVol	201.340	ml/mol	McGowan Calculated Property
Inp	[1925.00; 1998.00]
Inp	1953.00		NIST
Inp	1987.00		NIST
Inp	1959.00		NIST
Inp	1950.00		NIST
Inp	1925.00		NIST
Inp	1928.00		NIST
Inp	1929.00		NIST
Inp	1933.00		NIST
Inp	1926.00		NIST
Inp	1928.00		NIST
Inp	1930.00		NIST
Inp	1933.00		NIST
Inp	1932.18		NIST
Inp	1939.62		NIST
Inp	1948.72		NIST
Inp	1946.47		NIST
Inp	1950.51		NIST
Inp	1959.90		NIST
Inp	1961.08		NIST
Inp	1940.00		NIST
Inp	1990.00		NIST
Inp	Outlier 1998.00		NIST
Inp	1993.00		NIST
Inp	1943.00		NIST
Inp	1946.00		NIST
Inp	1950.00		NIST
Inp	1943.00		NIST
Inp	1925.00		NIST
Inp	1928.00		NIST
Inp	1948.72		NIST
Inp	1940.00		NIST
Inp	1950.00		NIST
Inp	1990.00		NIST
Inp	1953.00		NIST
Inp	Outlier 1998.00		NIST
Inp	1943.00		NIST
Ip	[2502.00; 2537.00]
Ip	2502.00		NIST
Ip	2536.00		NIST
Ip	2537.00		NIST
Ip	2536.00		NIST
Ip	2502.00		NIST
Tfus	[372.00; 377.15]	K
Tfus	377.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	372.00 ± 1.00	K	NIST
Tfus	377.00 ± 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[233.87; 580.28]	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			-2.19640e+02
Coefficient B			2.35340e+00
Coefficient C			-2.90428e-03
Coefficient D			1.35080e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.87	J/mol×K	273.00	Calculated Property
Cp,gas	309.26	J/mol×K	353.78	Calculated Property
Cp,gas	365.45	J/mol×K	434.56	Calculated Property
Cp,gas	406.73	J/mol×K	515.33	Calculated Property
Cp,gas	437.35	J/mol×K	596.11	Calculated Property
Cp,gas	461.60	J/mol×K	676.89	Calculated Property
Cp,gas	483.75	J/mol×K	757.67	Calculated Property
Cp,gas	508.06	J/mol×K	838.44	Calculated Property
Cp,gas	538.82	J/mol×K	919.22	Calculated Property
Cp,gas	580.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[423.01; 817.37]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.06740e+01
Coefficient B			-4.37206e+03
Coefficient C			-2.06700e+00
Temperature range, min.			423.01
Temperature range, max.			817.37
Pvap	1.33	kPa	423.01	Calculated Property
Pvap	3.55	kPa	466.83	Calculated Property
Pvap	7.98	kPa	510.65	Calculated Property
Pvap	15.79	kPa	554.46	Calculated Property
Pvap	28.25	kPa	598.28	Calculated Property
Pvap	46.66	kPa	642.10	Calculated Property
Pvap	72.29	kPa	685.92	Calculated Property
Pvap	106.24	kPa	729.73	Calculated Property
Pvap	149.44	kPa	773.55	Calculated Property
Pvap	202.65	kPa	817.37	Calculated Property

Similar Compounds

Find more compounds similar to Aldrin.

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
• The Yaws Handbook of Vapor Pressure

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