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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.91	kJ/mol	Joback Calculated Property
logPoct/wat	4.292		Crippen Calculated Property
McVol	270.780	ml/mol	McGowan 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	2150.00		NIST
Inp	2139.00		NIST
Inp	2182.10		NIST
Inp	Outlier 2185.00		NIST
Inp	2137.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[351.12; 894.74]	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			-1.13498e+02
Coefficient B			2.06868e+00
Coefficient C			-1.44990e-03
Coefficient D			3.89460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	351.12	J/mol×K	273.00	Calculated Property
Cp,gas	454.13	J/mol×K	353.78	Calculated Property
Cp,gas	543.62	J/mol×K	434.56	Calculated Property
Cp,gas	620.81	J/mol×K	515.33	Calculated Property
Cp,gas	686.94	J/mol×K	596.11	Calculated Property
Cp,gas	743.24	J/mol×K	676.89	Calculated Property
Cp,gas	790.94	J/mol×K	757.67	Calculated Property
Cp,gas	831.27	J/mol×K	838.44	Calculated Property
Cp,gas	865.46	J/mol×K	919.22	Calculated Property
Cp,gas	894.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methadone.

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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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