Chemical Properties of Codeine (CAS 76-57-3)

InChI

InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3

InChI Key

OROGSEYTTFOCAN-UHFFFAOYSA-N

Formula

C18H21NO3

SMILES

COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341

Molecular Weight¹

299.36

CAS

76-57-3

Other Names

• 7,8-Didehydro-4,5-epoxy-3-methoxy-17-ethylmorphanan-6-ol (codeine)
• 7,8-Didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl morphinan-6«alpha»-ol
• Codeine anhydrous
• Codicept
• Coducept
• Methylmorphine
• Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-methoxy-17-methyl-, (5«alpha»,6«alpha»)-
• Morphinan-6«alpha»-ol, 7,8-didehydro-4,5«alpha»-epoxy-3-methoxy-17-methyl-
• Morphine monomethyl ether
• Morphine, 3-methyl ether
• Norcodeine, N-methyl-
• O3-Methylmorphine
• Oprea1_828621
• l-Codeine

• Δ_fusH : Enthalpy of fusion at a given temperature (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).
• I_np : Non-polar retention indices.
• I : 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
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-1.26		Aq. Solubility Prediction
logPoct/wat	1.501		Crippen Calculated Property
McVol	220.570	ml/mol	McGowan Calculated Property
Inp	[2348.00; 2474.40]
Inp	2377.00		NIST
Inp	2380.00		NIST
Inp	2382.00		NIST
Inp	2387.00		NIST
Inp	2403.00		NIST
Inp	2373.00		NIST
Inp	2410.00		NIST
Inp	2376.00		NIST
Inp	2380.00		NIST
Inp	2385.00		NIST
Inp	Outlier 2474.40		NIST
Inp	2376.00		NIST
Inp	2348.00		NIST
Inp	2355.00		NIST
Inp	2348.00		NIST
Inp	2360.00		NIST
Inp	2375.00		NIST
Inp	2391.00		NIST
Inp	2376.00		NIST
Inp	2353.00		NIST
Inp	2356.00		NIST
Inp	2363.00		NIST
Inp	2376.00		NIST
Inp	2375.00		NIST
Inp	2376.00		NIST
Inp	2348.00		NIST
Inp	2355.00		NIST
Inp	2400.00		NIST
Inp	2380.00		NIST
Inp	2360.00		NIST
Inp	2360.00		NIST
Inp	2365.00		NIST
Inp	2376.00		NIST
Inp	2353.00		NIST
Inp	2385.00		NIST
Inp	2376.00		NIST
Inp	2376.00		NIST
Inp	2385.00		NIST
Inp	2363.00		NIST
Inp	2355.00		NIST
Inp	2376.00		NIST
Inp	Outlier 2474.40		NIST
Inp	2360.00		NIST
Inp	2377.00		NIST
Inp	2373.00		NIST
I	[3567.00; 3567.00]
I	3567.00		NIST
I	3567.00		NIST
Tfus	424.19	K	Relay (1.0) Calculated Property

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 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

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[18.28; 23.81]	kJ/mol	[428.20; 430.30]
ΔfusH	18.28	kJ/mol	428.20	NIST
ΔfusH	23.81	kJ/mol	430.30	NIST

Similar Compounds

Find more compounds similar to Codeine.

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
• Aqueous Solubility Prediction 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.
These property values are available through the Cheméo API. A free account gives you an access key.