Chemical Properties of R,S-N-methyl-1-(2-methoxyphenyl)-2-aminopropane-M (O-demethyl-OH-alkyl-), (threo), 3AC

InChI

InChI=1S/C16H21NO5/c1-10(17(5)11(2)18)16(22-13(4)20)14-8-6-7-9-15(14)21-12(3)19/h6-10,16H,1-5H3

InChI Key

YZXUVOKUPJYXOC-UHFFFAOYSA-N

Formula

C16H21NO5

SMILES

CC(=O)Oc1ccccc1C(OC(C)=O)C(C)N(C)C(C)=O

Molecular Weight¹

307.34

• 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).
• 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
ΔfG°	-304.24	kJ/mol	Joback Calculated Property
ΔfH°gas	-693.72	kJ/mol	Joback Calculated Property
ΔfusH°	34.00	kJ/mol	Joback Calculated Property
ΔvapH°	80.47	kJ/mol	Joback Calculated Property
log10WS	-2.88		Crippen Calculated Property
logPoct/wat	2.083		Crippen Calculated Property
McVol	238.970	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[2160.00; 2160.00]
Inp	2160.00		NIST
Inp	2160.00		NIST
Tboil	815.15	K	Joback Calculated Property
Tc	1027.54	K	Joback Calculated Property
Tfus	505.74	K	Joback Calculated Property
Vc	0.883	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[706.30; 772.84]	J/mol×K	[815.15; 1027.54]
Cp,gas	706.30	J/mol×K	815.15	Joback Calculated Property
Cp,gas	720.13	J/mol×K	850.55	Joback Calculated Property
Cp,gas	732.84	J/mol×K	885.95	Joback Calculated Property
Cp,gas	744.44	J/mol×K	921.34	Joback Calculated Property
Cp,gas	754.96	J/mol×K	956.74	Joback Calculated Property
Cp,gas	764.42	J/mol×K	992.14	Joback Calculated Property
Cp,gas	772.84	J/mol×K	1027.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to R,S-N-methyl-1-(2-methoxyphenyl)-2-aminopropane-M (O-demethyl-OH-alkyl-), (threo), 3AC.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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