Chemical Properties of (E)-5-(Benzo[d][1,3]dioxol-5-yl)-N-isobutylpent-2-enamide (CAS 23512-53-0)

InChI

InChI=1S/C16H21NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,17,18)/b6-4+

InChI Key

CSGDXLXTJVRNEA-GQCTYLIASA-N

Formula

C16H21NO3

SMILES

CC(C)CNC(=O)C=CCCc1ccc2c(c1)OCO2

Molecular Weight¹

275.34

CAS

23512-53-0

• 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	0.7578		Relay (... Calculated Property
ΔfG°	111.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-435.60	kJ/mol	Relay (... Calculated Property
ΔfusH°	46.86	kJ/mol	Joback Calculated Property
ΔvapH°	94.12	kJ/mol	Relay (... Calculated Property
IE	8.05	eV	Relay (... Calculated Property
log10WS	-4.32		Relay (... Calculated Property
logPoct/wat	2.676		Crippen Calculated Property
McVol	220.670	ml/mol	McGowan Calculated Property
Pc	2119.73	kPa	Joback Calculated Property
Inp	[2387.00; 2410.40]
Inp	2410.40		NIST
Inp	2387.00		NIST
Inp	2387.00		NIST
Inp	2410.40		NIST
Tboil	626.44	K	Relay (... Calculated Property
Tc	870.96	K	Relay (... Calculated Property
Tfus	360.38	K	Relay (... Calculated Property
Vc	0.809	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[649.85; 726.19]	J/mol×K	[775.19; 993.32]
Cp,gas	649.85	J/mol×K	775.19	Joback Calculated Property
Cp,gas	664.55	J/mol×K	811.55	Joback Calculated Property
Cp,gas	678.35	J/mol×K	847.90	Joback Calculated Property
Cp,gas	691.31	J/mol×K	884.26	Joback Calculated Property
Cp,gas	703.55	J/mol×K	920.61	Joback Calculated Property
Cp,gas	715.15	J/mol×K	956.97	Joback Calculated Property
Cp,gas	726.19	J/mol×K	993.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to (E)-5-(Benzo[d][1,3]dioxol-5-yl)-N-isobutylpent-2-enamide.

Sources

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

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