Chemical Properties of Retroisosensine

InChI

InChI=1S/C18H25NO5/c1-11-8-17(2)9-14(20)23-13-5-7-19-6-4-12(15(13)19)10-22-16(21)18(11,3)24-17/h4,11,13,15H,5-10H2,1-3H3/t11-,13-,15-,17+,18-/m1/s1

InChI Key

KOYQLXLYMDNSGL-HXEPLFAQSA-N

Formula

C18H25NO5

SMILES

CC1CC2(C)CC(=O)OC3CCN4CC=C(COC(=O)C1(C)O2)C34

Molecular Weight¹

335.39

• 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	0.5607		Relay (1.0) Calculated Property
ΔfG°	-317.19	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-811.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	112.39	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
log10WS	-1.65		Relay (1.0) Calculated Property
logPoct/wat	1.433		Crippen Calculated Property
McVol	247.470	ml/mol	McGowan Calculated Property
Pc	1459.93	kPa	Relay (1.0-beta) Calculated Property
Inp	[2342.00; 2342.00]
Inp	2342.00		NIST
Inp	2342.00		NIST
Tboil	664.06	K	Relay (1.0) Calculated Property
Tc	932.40	K	Relay (1.0) Calculated Property
Tfus	454.93	K	Relay (1.0) Calculated Property
Vc	0.926	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Retroisosensine.

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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