Chemical Properties of [(1R,8R)-7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-4-hydroxy-3-methyl-but-2-enoate

InChI

InChI=1S/C14H21NO4/c1-10(7-16)6-13(18)19-9-12-3-5-15-4-2-11(8-17)14(12)15/h2,6,12,14,16-17H,3-5,7-9H2,1H3/b10-6+/t12-,14+/m0/s1

InChI Key

MFQIEDCEYHDXGK-VABZHALQSA-N

Formula

C14H21NO4

SMILES

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

Molecular Weight¹

267.32

• 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	0.8356		Relay (... Calculated Property
ΔfG°	-201.55	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-585.91	kJ/mol	Relay (... Calculated Property
ΔvapH°	126.57	kJ/mol	Relay (... Calculated Property
IE	7.68	eV	Relay (... Calculated Property
log10WS	-0.71		Relay (... Calculated Property
logPoct/wat	0.091		Crippen Calculated Property
McVol	206.960	ml/mol	McGowan Calculated Property
Pc	1965.32	kPa	Relay (... Calculated Property ⚠️
Inp	[2110.00; 2110.00]
Inp	2110.00		NIST
Inp	2110.00		NIST
Tboil	618.00	K	Relay (... Calculated Property
Tc	877.27	K	Relay (... Calculated Property
Tfus	397.34	K	Relay (... Calculated Property
Vc	0.718	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to [(1R,8R)-7-(Hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-4-hydroxy-3-methyl-but-2-enoate.

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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