Chemical Properties of Jaconine (CAS 480-75-1)

InChI

InChI=1S/C18H26ClNO6/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/h4,10-11,13-14,23-24H,5-9H2,1-3H3

InChI Key

CKPJPJSVQMEGBC-UHFFFAOYSA-N

Formula

C18H26ClNO6

SMILES

CC1CC(O)(C(C)Cl)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23

Molecular Weight¹

387.86

CAS

480-75-1

• 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	0.7890		Relay (1.0) Calculated Property
ΔfG°	-517.75	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1027.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	135.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-1.77		Relay (1.0) Calculated Property
logPoct/wat	0.605		Crippen Calculated Property
McVol	276.440	ml/mol	McGowan Calculated Property
Pc	1332.23	kPa	Relay (1.0-beta) Calculated Property
Inp	[2520.00; 2584.00]
Inp	2548.00		NIST
Inp	2520.00		NIST
Inp	2527.00		NIST
Inp	2573.00		NIST
Inp	2584.00		NIST
Tboil	662.32	K	Relay (1.0) Calculated Property
Tc	992.43	K	Relay (1.0) Calculated Property
Tfus	435.05	K	Relay (1.0) Calculated Property
Vc	0.981	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Jaconine.

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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