Chemical Properties of Methylephedrine (CAS 552-79-4)

InChI

InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3

InChI Key

FMCGSUUBYTWNDP-UHFFFAOYSA-N

Formula

C11H17NO

SMILES

CC(C(O)c1ccccc1)N(C)C

Molecular Weight¹

179.26

CAS

552-79-4

Other Names

• (-) 2-Dimethylamino-1-phenyl-1-propanol (methylephedrine)
• (-)-N-methylephedrine
• (1R,2S)-(-)-N-Methylephedrine
• (1R,2S)-2-Dimethylamino-1-phenyl-1-propanol
• (1RS,2RS)-2-dimethylamino-1-phenylpropan-1-ol
• 2-(Dimethylamino)-1-phenyl-1-propanol , (1R,2S)-
• Benzenemethanol, «alpha»-((1S)-1-(dimethylamino)ethyl)-, («alpha»R)-
• Benzenemethanol, «alpha»-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-
• Benzenemethanol, «alpha»-((1S)-1-(dimethylamino)ethyl)-, («alpha»R)-
• Benzenemethanol, «alpha»-[1-(dimethylamino)ethyl]-, [R-(R*,S*)]-
• L-erythro-«alpha»-[1-(Dimethylamino)ethyl]benzyl alcohol
• L-erythro-«alpha»-[1-(Dimethylamino)ethyl]benzyl alcohol
• Methylephedrin
• N,N-Dimethylnorephedrine
• N-Methylephedrine

• 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_fusH : Enthalpy of fusion at a given temperature (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	0.5738		Relay (1.0) Calculated Property
ΔfG°	123.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-124.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.35	kJ/mol	Joback Calculated Property
ΔvapH°	76.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-0.29		Relay (1.0) Calculated Property
logPoct/wat	1.670		Crippen Calculated Property
McVol	157.940	ml/mol	McGowan Calculated Property
Pc	2963.34	kPa	Joback Calculated Property
Inp	[1363.00; 1441.00]
Inp	1405.00		NIST
Inp	1426.00		NIST
Inp	1426.00		NIST
Inp	1430.60		NIST
Inp	Outlier 1363.00		NIST
Inp	1397.00		NIST
Inp	1405.00		NIST
Inp	1409.00		NIST
Inp	1433.00		NIST
Inp	1437.00		NIST
Inp	1441.00		NIST
Inp	1400.00		NIST
Inp	1400.00		NIST
Inp	1400.00		NIST
Inp	1430.60		NIST
Inp	1405.00		NIST
Inp	1400.00		NIST
Inp	1397.00		NIST
Inp	1441.00		NIST
I	[2015.00; 2042.00]
I	2042.00		NIST
I	2042.00		NIST
I	2015.00		NIST
I	2022.00		NIST
I	2027.00		NIST
I	2015.00		NIST
I	2042.00		NIST
Tboil	513.36	K	Relay (1.0) Calculated Property
Tc	747.54	K	Relay (1.0) Calculated Property
Tfus	360.66	K	Relay (1.0) Calculated Property
Vc	0.563	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[395.20; 469.51]	J/mol×K	[581.50; 776.75]
Cp,gas	395.20	J/mol×K	581.50	Joback Calculated Property
Cp,gas	409.59	J/mol×K	614.04	Joback Calculated Property
Cp,gas	423.12	J/mol×K	646.58	Joback Calculated Property
Cp,gas	435.84	J/mol×K	679.12	Joback Calculated Property
Cp,gas	447.78	J/mol×K	711.67	Joback Calculated Property
Cp,gas	458.99	J/mol×K	744.21	Joback Calculated Property
Cp,gas	469.51	J/mol×K	776.75	Joback Calculated Property
ΔfusH	[21.80; 30.56]	kJ/mol	[239.00; 361.20]
ΔfusH	21.80	kJ/mol	239.00	NIST
ΔfusH	30.56	kJ/mol	361.20	NIST

Similar Compounds

Find more compounds similar to Methylephedrine.

Mixtures

• methyl (S)-(-)-lactate + (+)-N-Methylephedrine + Methylephedrine

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Solid-Liquid Equilibria of N-Methylephedrine Enantiomers and Their Mixtures in Two Chiral Ionic Liquids
• Solid-Liquid Equilibria of N-Methylephedrine Enantiomers and Their Mixtures in Three Chiral Solvents Distinguished by Chain Length
• 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.