Chemical Properties of (E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one (CAS 23512-46-1)

InChI

InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+

InChI Key

QHWOFMXDKFORMO-XVNBXDOJSA-N

Formula

C17H21NO3

SMILES

O=C(C=CCCc1ccc2c(c1)OCO2)N1CCCCC1

Molecular Weight¹

287.35

CAS

23512-46-1

• 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	0.7220		Relay (... Calculated Property
ΔfG°	25.42	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-388.10	kJ/mol	Relay (... Calculated Property
ΔvapH°	99.18	kJ/mol	Relay (... Calculated Property
IE	8.09	eV	Relay (... Calculated Property
log10WS	-3.71		Relay (... Calculated Property
logPoct/wat	2.917		Crippen Calculated Property
McVol	223.900	ml/mol	McGowan Calculated Property
Pc	1720.83	kPa	Relay (... Calculated Property ⚠️
Inp	[2594.00; 2655.60]
Inp	2655.60		NIST
Inp	2594.00		NIST
Inp	2594.00		NIST
Inp	2655.60		NIST
Tboil	658.66	K	Relay (... Calculated Property
Tc	927.57	K	Relay (... Calculated Property
Tfus	349.51	K	Relay (... Calculated Property
Vc	0.832	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to (E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one.

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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