Chemical Properties of (E)-Cnidimine

InChI

InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+

InChI Key

FFCDTHIJWHJUQJ-IZZDOVSWSA-N

Formula

C21H22O7

SMILES

CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(C)=O

Molecular Weight¹

386.40

• 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	0.8130		Relay (1.0) Calculated Property
ΔfG°	-562.76	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-1041.54	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	132.29	kJ/mol	Relay (1.0) Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
log10WS	-3.98		Relay (1.0) Calculated Property
logPoct/wat	3.446		Crippen Calculated Property
McVol	280.860	ml/mol	McGowan Calculated Property
Pc	1235.15	kPa	Relay (1.0-beta) Calculated Property
Inp	[2848.50; 2848.50]
Inp	2848.50		NIST
Inp	2848.50		NIST
Tboil	704.05	K	Relay (1.0) Calculated Property
Tc	953.89	K	Relay (1.0) Calculated Property
Tfus	383.22	K	Relay (1.0) Calculated Property
Vc	1.043	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to (E)-Cnidimine.

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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