Chemical Properties of 21-Hydroxyintergerrimine

InChI

InChI=1S/C18H25NO6/c1-11-9-12(5-8-20)16(21)25-14-4-7-19-6-3-13(15(14)19)10-24-17(22)18(11,2)23/h3,5,11,14-15,20,23H,4,6-10H2,1-2H3/b12-5+/t11-,14-,15-,18-/m0/s1

InChI Key

NSKVSAYYBLAAGQ-ARKXZKMKSA-N

Formula

C18H25NO6

SMILES

CC1CC(=CCO)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23

Molecular Weight¹

351.39

• 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	0.8342		Relay (... Calculated Property
ΔfG°	-399.95	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-893.48	kJ/mol	Relay (... Calculated Property
ΔvapH°	141.11	kJ/mol	Relay (... Calculated Property
IE	8.16	eV	Relay (... Calculated Property
log10WS	-1.03		Relay (... Calculated Property
logPoct/wat	0.165		Crippen Calculated Property
McVol	259.900	ml/mol	McGowan Calculated Property
Pc	1239.38	kPa	Relay (... Calculated Property ⚠️
Inp	[2684.00; 2684.00]
Inp	2684.00		NIST
Inp	2684.00		NIST
Tboil	692.20	K	Relay (... Calculated Property
Tc	1002.84	K	Relay (... Calculated Property
Tfus	455.61	K	Relay (... Calculated Property
Vc	0.895	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 21-Hydroxyintergerrimine.

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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