Chemical Properties of Dehydrojaconine

InChI

InChI=1S/C18H24ClNO6/c1-10-8-18(24,11(2)19)16(22)26-13-5-7-20-6-4-12(14(13)20)9-25-15(21)17(10,3)23/h4,11,13-14,23-24H,1,5-9H2,2-3H3/t11?,13-,14-,17-,18+/m0/s1

InChI Key

NAORWVQLZFUIRD-TVMVCXBESA-N

Formula

C18H24ClNO6

SMILES

C=C1CC(O)(C(C)Cl)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23

Molecular Weight¹

385.84

• 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	0.7658		Relay (1.0) Calculated Property
ΔfG°	-480.24	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-955.14	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	131.27	kJ/mol	Relay (1.0) Calculated Property
IE	8.43	eV	Relay (1.0) Calculated Property
log10WS	-1.65		Relay (1.0) Calculated Property
logPoct/wat	0.525		Crippen Calculated Property
McVol	272.140	ml/mol	McGowan Calculated Property
Pc	1315.05	kPa	Relay (1.0-beta) Calculated Property
Inp	[2560.00; 2560.00]
Inp	2560.00		NIST
Inp	2560.00		NIST
Tboil	663.95	K	Relay (1.0) Calculated Property
Tc	990.97	K	Relay (1.0) Calculated Property
Tfus	427.02	K	Relay (1.0) Calculated Property
Vc	0.952	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dehydrojaconine.

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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