Chemical Properties of 1-[3,4-methylenedioxy-benzyl]piperazine -M, (desmethylen-methyl-), 2AC

InChI

InChI=1S/C16H22N2O4/c1-12(19)18-8-6-17(7-9-18)11-14-4-5-15(22-13(2)20)16(10-14)21-3/h4-5,10H,6-9,11H2,1-3H3

InChI Key

QAOSQOHAMGWDFY-UHFFFAOYSA-N

Formula

C16H22N2O4

SMILES

COc1cc(CN2CCN(C(C)=O)CC2)ccc1OC(C)=O

Molecular Weight¹

306.36

Other Names

• Piperazine, 1-(4-acetoxy-3-methoxyphenylmethyl)-4-acetyl
• Piperazine, 1-(4-acetoxy-3-methoxybenzyl)-4-acetyl

• 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	0.7895		Relay (1.0) Calculated Property
ΔfG°	-138.67	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-567.13	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.20	kJ/mol	Relay (1.0) Calculated Property
IE	8.06	eV	Relay (1.0) Calculated Property
log10WS	-0.75		Relay (1.0) Calculated Property
logPoct/wat	1.285		Crippen Calculated Property
McVol	236.520	ml/mol	McGowan Calculated Property
Pc	1631.52	kPa	Relay (1.0-beta) Calculated Property
Inp	[2380.00; 2380.00]
Inp	2380.00		NIST
Inp	2380.00		NIST
Inp	2380.00		NIST
Inp	2380.00		NIST
Tboil	653.33	K	Relay (1.0) Calculated Property
Tc	876.95	K	Relay (1.0) Calculated Property
Tfus	367.98	K	Relay (1.0) Calculated Property
Vc	0.859	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-[3,4-methylenedioxy-benzyl]piperazine -M, (desmethylen-methyl-), 2AC.

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
• McGowan Method
• NIST Webbook

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