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

InChI

InChI=1S/C15H19NO5/c1-9(17)13-8-14(20-4)12(5-6-16-10(2)18)7-15(13)21-11(3)19/h7-8H,5-6H2,1-4H3,(H,16,18)

InChI Key

CISVDWYZGPTYMJ-UHFFFAOYSA-N

Formula

C15H19NO5

SMILES

COc1cc(C(C)=O)c(OC(C)=O)cc1CCN=C(C)O

Molecular Weight¹

293.32

Other Names

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

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.9679		Relay (1.0) Calculated Property
ΔfG°	-376.57	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-812.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	116.41	kJ/mol	Relay (1.0) Calculated Property
IE	7.87	eV	Relay (1.0) Calculated Property
log10WS	-2.38		Relay (1.0) Calculated Property
logPoct/wat	2.342		Crippen Calculated Property
McVol	224.880	ml/mol	McGowan Calculated Property
Pc	1910.24	kPa	Joback Calculated Property
Inp	[2430.00; 2430.00]
Inp	2430.00		NIST
Inp	2430.00		NIST
Tboil	648.11	K	Relay (1.0) Calculated Property
Tc	865.25	K	Relay (1.0) Calculated Property
Tfus	386.78	K	Relay (1.0) Calculated Property
Vc	0.813	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

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

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