Chemical Properties of Benzylpiperazine-M (HO-methoxy-), 2AC

InChI

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

InChI Key

OPTSUHFXPMJEII-UHFFFAOYSA-N

Formula

C16H22N2O4

SMILES

COc1cc(OC(C)=O)ccc1CN1CCN(C(C)=O)CC1

Molecular Weight¹

306.36

• 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	0.7914		Relay (1.0) Calculated Property
ΔfG°	-135.94	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-576.93	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	103.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.03	eV	Relay (1.0) Calculated Property
log10WS	-1.12		Relay (1.0) Calculated Property
logPoct/wat	1.285		Crippen Calculated Property
McVol	236.520	ml/mol	McGowan Calculated Property
Pc	1645.52	kPa	Relay (1.0-beta) Calculated Property
Inp	[2380.00; 2380.00]
Inp	2380.00		NIST
Inp	2380.00		NIST
Tboil	655.09	K	Relay (1.0) Calculated Property
Tc	876.22	K	Relay (1.0) Calculated Property
Tfus	375.05	K	Relay (1.0) Calculated Property
Vc	0.859	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Benzylpiperazine-M (HO-methoxy-), 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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