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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• IE : Ionization energy (eV).
• 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).
• 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
ω	0.4731		Relay (1.0) Calculated Property
ΔfG°	219.96	kJ/mol	Joback Calculated Property
ΔfH°gas	46.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.32	kJ/mol	High-pressure phase diagram of the drug mitotane in compressed and/or supercritical CO2
ΔvapH°	90.78	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
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
Pc	2351.92	kPa	Joback 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	2119.00		NIST
Inp	2123.00		NIST
Inp	2118.00		NIST
Inp	2130.00		NIST
I	[3104.00; 3120.00]
I	3104.00		NIST
I	3120.00		NIST
I	3120.00		NIST
I	3104.00		NIST
Tboil	624.48	K	Relay (1.0) Calculated Property
Tc	894.76	K	Relay (1.0) Calculated Property
Tfus	349.40 ± 0.20	K	NIST
Vc	0.720	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.46; 531.79]	J/mol×K	[731.88; 994.89]
Cp,gas	472.46	J/mol×K	731.88	Joback Calculated Property
Cp,gas	484.99	J/mol×K	775.72	Joback Calculated Property
Cp,gas	496.33	J/mol×K	819.55	Joback Calculated Property
Cp,gas	506.59	J/mol×K	863.39	Joback Calculated Property
Cp,gas	515.85	J/mol×K	907.22	Joback Calculated Property
Cp,gas	524.22	J/mol×K	951.06	Joback Calculated Property
Cp,gas	531.79	J/mol×K	994.89	Joback Calculated Property
η	[0.0001154; 0.0013431]	Pa×s	[415.10; 731.88]
η	0.0013431	Pa×s	415.10	Joback Calculated Property
η	0.0007083	Pa×s	467.90	Joback Calculated Property
η	0.0004253	Pa×s	520.69	Joback Calculated Property
η	0.0002805	Pa×s	573.49	Joback Calculated Property
η	0.0001984	Pa×s	626.29	Joback Calculated Property
η	0.0001482	Pa×s	679.08	Joback Calculated Property
η	0.0001154	Pa×s	731.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to Mitotane.

Mixtures

• Mitotane + Carbon dioxide

Sources

• Cheméo Relay (1.0)
• 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

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.