Chemical Properties of 3'-acetylechiupinine

InChI

InChI=1S/C22H33NO7/c1-13(2)11-19(25)30-18-8-10-23-9-7-17(20(18)23)12-28-21(26)22(27,14(3)4)15(5)29-16(6)24/h7,11,14-15,18,20,27H,8-10,12H2,1-6H3/t15-,18+,20+,22-/m1/s1

InChI Key

DJSXKISBHKHRKA-LAKFJOCUSA-N

Formula

C22H33NO7

SMILES

CC(=O)OC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C=C(C)C)C12)C(C)C

Molecular Weight¹

423.50

• 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	0.9521		Relay (1.0) Calculated Property
ΔfG°	-568.19	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1228.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	118.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-2.09		Relay (1.0) Calculated Property
logPoct/wat	1.761		Crippen Calculated Property
McVol	328.690	ml/mol	McGowan Calculated Property
Pc	923.08	kPa	Relay (1.0-beta) Calculated Property
Inp	[2557.00; 2557.00]
Inp	2557.00		NIST
Inp	2557.00		NIST
Tboil	640.67	K	Relay (1.0) Calculated Property
Tc	900.26	K	Relay (1.0) Calculated Property
Tfus	393.06	K	Relay (1.0) Calculated Property
Vc	1.168	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 3'-acetylechiupinine.

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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