Chemical Properties of Methadone (CAS 76-99-3)

InChI

InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

InChI Key

USSIQXCVUWKGNF-UHFFFAOYSA-N

Formula

C21H27NO

SMILES

CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1

Molecular Weight¹

309.45

CAS

76-99-3

Other Names

• 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-
• Adanon
• Algovetin
• Amidon
• Amidone
• Diaminon
• Dolophin
• Heptadone
• Ketalgin
• Phenadone
• Physeptone
• Dolophine
• Heptanon
• Methadon
• 3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, (.+/-.)-
• (.+/-.)-Methadone
• dl-Methadone
• Racemic methadone
• 2-Dimethylamino-4,4-diphenyl-5-heptanone
• 6-(Dimethylamino)-4,4-diphenyl-3-heptanone
• Heptanon (pharmaceutical)
• Sedo-Rapide
• Methadone M

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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.
• 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	0.5720		Relay (1.0) Calculated Property
ΔfG°	333.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-20.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.91	kJ/mol	Joback Calculated Property
ΔvapH°	81.08	kJ/mol	Relay (1.0) Calculated Property
IE	7.52	eV	Relay (1.0) Calculated Property
log10WS	-3.51		Relay (1.0) Calculated Property
logPoct/wat	4.292		Crippen Calculated Property
McVol	270.780	ml/mol	McGowan Calculated Property
Pc	1620.68	kPa	Joback Calculated Property
Inp	[2109.00; 2185.00]
Inp	2139.00		NIST
Inp	2150.00		NIST
Inp	2141.00		NIST
Inp	2140.00		NIST
Inp	2150.00		NIST
Inp	2170.00		NIST
Inp	2170.00		NIST
Inp	2182.10		NIST
Inp	2141.00		NIST
Inp	2109.00		NIST
Inp	2131.00		NIST
Inp	2135.00		NIST
Inp	Outlier 2185.00		NIST
Inp	2131.00		NIST
Inp	2121.00		NIST
Inp	2140.00		NIST
Inp	2137.00		NIST
Inp	2121.00		NIST
Inp	2121.00		NIST
Inp	2131.00		NIST
Inp	2135.00		NIST
Inp	2140.00		NIST
Inp	2140.00		NIST
Inp	2137.00		NIST
Inp	2136.00		NIST
Inp	2170.00		NIST
Inp	2148.00		NIST
Inp	2139.00		NIST
Inp	2182.10		NIST
Inp	Outlier 2185.00		NIST
Inp	2150.00		NIST
Inp	2137.00		NIST
Tboil	631.46	K	Relay (1.0) Calculated Property
Tc	883.98	K	Relay (1.0) Calculated Property
Tfus	403.26	K	Relay (1.0) Calculated Property
Vc	0.926	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[810.86; 902.81]	J/mol×K	[795.88; 1024.40]
Cp,gas	810.86	J/mol×K	795.88	Joback Calculated Property
Cp,gas	829.20	J/mol×K	833.97	Joback Calculated Property
Cp,gas	846.17	J/mol×K	872.05	Joback Calculated Property
Cp,gas	861.88	J/mol×K	910.14	Joback Calculated Property
Cp,gas	876.47	J/mol×K	948.22	Joback Calculated Property
Cp,gas	890.07	J/mol×K	986.31	Joback Calculated Property
Cp,gas	902.81	J/mol×K	1024.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methadone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback 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.