Chemical Properties of [(1R)-7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] hexanoate

InChI

InChI=1S/C15H25NO3/c1-2-3-4-5-14(18)19-11-13-7-9-16-8-6-12(10-17)15(13)16/h6,13,15,17H,2-5,7-11H2,1H3/t13-,15?/m0/s1

InChI Key

LFJHJPZPFBAHID-CFMCSPIPSA-N

Formula

C15H25NO3

SMILES

CCCCCC(=O)OCC1CCN2CC=C(CO)C12

Molecular Weight¹

267.36

• 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	0.7916		Relay (... Calculated Property
ΔfG°	-153.88	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-560.01	kJ/mol	Relay (... Calculated Property
ΔvapH°	108.90	kJ/mol	Relay (... Calculated Property
IE	7.55	eV	Relay (... Calculated Property
log10WS	-1.58		Relay (... Calculated Property
logPoct/wat	1.733		Crippen Calculated Property
McVol	219.480	ml/mol	McGowan Calculated Property
Pc	1610.67	kPa	Relay (... Calculated Property ⚠️
Inp	[1870.00; 1870.00]
Inp	1870.00		NIST
Inp	1870.00		NIST
Tboil	607.09	K	Relay (... Calculated Property
Tc	828.22	K	Relay (... Calculated Property
Tfus	373.40	K	Relay (... Calculated Property
Vc	0.788	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to [(1R)-7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] hexanoate.

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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