Chemical Properties of 9-(2-hydroxy-3-methylbutyryl)-retronecine

InChI

InChI=1S/C13H21NO4/c1-8(2)12(16)13(17)18-7-9-3-4-14-6-10(15)5-11(9)14/h3,8,10-12,15-16H,4-7H2,1-2H3

InChI Key

VZLCAAPCARGWDL-UHFFFAOYSA-N

Formula

C13H21NO4

SMILES

CC(C)C(O)C(=O)OCC1=CCN2CC(O)CC12

Molecular Weight¹

255.31

• 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	0.7741		Relay (1.0) Calculated Property
ΔfG°	-298.08	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-686.94	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	111.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-0.18		Relay (1.0) Calculated Property
logPoct/wat	-0.078		Crippen Calculated Property
McVol	197.170	ml/mol	McGowan Calculated Property
Pc	1855.51	kPa	Relay (1.0-beta) Calculated Property
Inp	[1835.00; 1835.00]
Inp	1835.00		NIST
Inp	1835.00		NIST
Tboil	580.20	K	Relay (1.0) Calculated Property
Tc	837.91	K	Relay (1.0) Calculated Property
Tfus	420.62	K	Relay (1.0) Calculated Property
Vc	0.724	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 9-(2-hydroxy-3-methylbutyryl)-retronecine.

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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