Chemical Properties of Mitotane (CAS 53-19-0)

InChI

InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H

InChI Key

JWBOIMRXGHLCPP-UHFFFAOYSA-N

Formula

C14H10Cl4

SMILES

Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1

Molecular Weight¹

320.04

CAS

53-19-0

Other Names

• 1,1-Dichloro-2,2-bis(2,4'-dichlorophenyl)ethane
• 1,1-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane
• 1,1-Dichloro-2-(p-chlorophenyl)-2-(o-chlorophenyl)ethane
• 1,1-dichloro-2-(2-chlorophenyl)-2-(4-chlorophenyl)ethane
• 1-(2-chlorophenyl)-1-(4-chlorophenyl)-2,2-dichloroethane
• 1-(o-chlorophenyl)-1-(p-chlorophenyl)-2,2-dichloroethane
• 1-chloro-4-[2,2-dichloro-1-(2-chlorophenyl)ethyl]benzene
• 2,2-Bis(2-Chlorophenyl-4-chlorophenyl)-1,1-dichloroethane
• 2,4'-DDD
• 2,4'-Dichlorodiphenyldichloroethane
• 2,4'-Dichlorophenyldichlorethane
• 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1-dichloroethane
• 2-(o-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane
• Benzene, 1-chloro-2-[2,2-dichloro-1-(4-chlorophenyl)ethyl]-
• CB 313
• Chloditan
• Chlodithan
• Chlodithane
• DDD-o,p'
• Ethane, 1,1-dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)-
• Ethane, 2-(o-chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloro-
• Khlodithan
• Lysodren
• Mitotan
• NCI-C04933
• NSC-38721
• Opeprim
• ethane, 2,2-dichloro-1-(2-chlorophenyl)-1-(4-chlorophenyl)-
• o,p'-DDD
• o,p'-Dichlorodiphenyldichloroethane
• o,p'-TDE
• o,p-DDD

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.32	kJ/mol	High-pressure phase diagram of the drug mitotane in compressed and/or supercritical CO2
log10WS	[-6.51; -6.51]
log10WS	-6.51		Aq. Solubility Prediction
log10WS	-6.51		Estimated Solubility
logPoct/wat	5.929		Crippen Calculated Property
McVol	209.560	ml/mol	McGowan Calculated Property
Inp	[2116.00; 2146.00]
Inp	2130.00		NIST
Inp	2119.00		NIST
Inp	2123.00		NIST
Inp	2116.00		NIST
Inp	2128.00		NIST
Inp	2119.00		NIST
Inp	2123.00		NIST
Inp	2116.00		NIST
Inp	2128.00		NIST
Inp	2118.00		NIST
Inp	2118.00		NIST
Inp	Outlier 2146.00		NIST
Inp	Outlier 2146.00		NIST
Inp	2130.00		NIST
Inp	2118.00		NIST
Inp	2119.00		NIST
Inp	2123.00		NIST
Inp	2130.00		NIST
Ip	[3104.00; 3120.00]
Ip	3104.00		NIST
Ip	3120.00		NIST
Ip	3120.00		NIST
Ip	3104.00		NIST
Tboil	624.48	K	Relay (1.0) Calculated Property
Tfus	349.40 ± 0.20	K	NIST

Cheméo can also estimate 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[246.05; 532.63]	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			-8.50000e-01
Coefficient B			1.09600e+00
Coefficient C			-7.54120e-04
Coefficient D			1.91600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	246.05	J/mol×K	273.00	Calculated Property
Cp,gas	300.99	J/mol×K	353.78	Calculated Property
Cp,gas	348.74	J/mol×K	434.56	Calculated Property
Cp,gas	389.91	J/mol×K	515.33	Calculated Property
Cp,gas	425.10	J/mol×K	596.11	Calculated Property
Cp,gas	454.92	J/mol×K	676.89	Calculated Property
Cp,gas	479.98	J/mol×K	757.67	Calculated Property
Cp,gas	500.88	J/mol×K	838.44	Calculated Property
Cp,gas	518.23	J/mol×K	919.22	Calculated Property
Cp,gas	532.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0039011; 0.0001358]	Pa×s	[349.40; 696.61]	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			-1.22835e+01
Coefficient B			2.35392e+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.			349.40
Temperature range, max.			696.61
η	0.0039011	Pa×s	349.40	Calculated Property
η	0.0019964	Pa×s	387.98	Calculated Property
η	0.0011533	Pa×s	426.56	Calculated Property
η	0.0007297	Pa×s	465.14	Calculated Property
η	0.0004953	Pa×s	503.72	Calculated Property
η	0.0003552	Pa×s	542.30	Calculated Property
η	0.0002662	Pa×s	580.88	Calculated Property
η	0.0002068	Pa×s	619.46	Calculated Property
η	0.0001655	Pa×s	658.03	Calculated Property
η	0.0001358	Pa×s	696.61	Calculated Property

Similar Compounds

Find more compounds similar to Mitotane.

Mixtures

• Mitotane + Carbon dioxide

Sources

• 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
• High-pressure phase diagram of the drug mitotane in compressed and/or supercritical CO2
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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