Chemical Properties of 2-(4-Acetyl-5-hydroxy-2-methoxyphenyl)ethylamine, N-acetyl-

InChI

InChI=1S/C13H17NO4/c1-8(15)11-7-13(18-3)10(6-12(11)17)4-5-14-9(2)16/h6-7,17H,4-5H2,1-3H3,(H,14,16)

InChI Key

HWZXAJVKIWFYIF-UHFFFAOYSA-N

Formula

C13H17NO4

SMILES

COc1cc(C(C)=O)c(O)cc1CCNC(C)=O

Molecular Weight¹

251.28

Other Names

• 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-oxo-N-acetyl)

• 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	0.8520		Relay (1.0) Calculated Property
ΔfG°	-276.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-658.41	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.96	kJ/mol	Joback Calculated Property
ΔvapH°	102.67	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-1.89		Relay (1.0) Calculated Property
logPoct/wat	1.282		Crippen Calculated Property
McVol	195.130	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[2320.00; 2320.00]
Inp	2320.00		NIST
Inp	2320.00		NIST
Tboil	609.83	K	Relay (1.0) Calculated Property
Tc	871.22	K	Relay (1.0) Calculated Property
Tfus	402.72	K	Relay (1.0) Calculated Property
Vc	0.692	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.52; 624.68]	J/mol×K	[794.43; 1013.95]
Cp,gas	561.52	J/mol×K	794.43	Joback Calculated Property
Cp,gas	573.62	J/mol×K	831.02	Joback Calculated Property
Cp,gas	585.02	J/mol×K	867.60	Joback Calculated Property
Cp,gas	595.77	J/mol×K	904.19	Joback Calculated Property
Cp,gas	605.93	J/mol×K	940.78	Joback Calculated Property
Cp,gas	615.55	J/mol×K	977.36	Joback Calculated Property
Cp,gas	624.68	J/mol×K	1013.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-(4-Acetyl-5-hydroxy-2-methoxyphenyl)ethylamine, N-acetyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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