Chemical Properties of Acetylsenecivernine

InChI

InChI=1S/C20H27NO6/c1-11-12(2)18(23)26-16-7-9-21-8-6-15(17(16)21)10-25-19(24)20(5,13(11)3)27-14(4)22/h6,11,13,16-17H,2,7-10H2,1,3-5H3/t11-,13-,16+,17?,20+/m0/s1

InChI Key

NYUTVFRDPMUSRA-HVFAAYSOSA-N

Formula

C20H27NO6

SMILES

C=C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(OC(C)=O)C(C)C1C)C23

Molecular Weight¹

377.43

• 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	0.6196		Relay (1.0) Calculated Property
ΔfG°	-394.45	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-959.06	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	118.03	kJ/mol	Relay (1.0) Calculated Property
IE	7.93	eV	Relay (1.0) Calculated Property
log10WS	-1.84		Relay (1.0) Calculated Property
logPoct/wat	1.620		Crippen Calculated Property
McVol	283.780	ml/mol	McGowan Calculated Property
Pc	1192.49	kPa	Relay (1.0-beta) Calculated Property
Inp	[2450.00; 2450.00]
Inp	2450.00		NIST
Inp	2450.00		NIST
Tboil	673.35	K	Relay (1.0) Calculated Property
Tc	924.36	K	Relay (1.0) Calculated Property
Tfus	446.79	K	Relay (1.0) Calculated Property
Vc	0.979	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Acetylsenecivernine.

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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