Chemical Properties of 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane (CAS 23978-09-8)

InChI

InChI=1S/C18H36N2O6/c1-7-21-13-14-24-10-4-20-5-11-25-17-15-22-8-2-19(1)3-9-23-16-18-26-12-6-20/h1-18H2

InChI Key

AUFVJZSDSXXFOI-UHFFFAOYSA-N

Formula

C18H36N2O6

SMILES

C1COCCN2CCOCCOCCN(CCO1)CCOCCOCC2

Molecular Weight¹

376.49

CAS

23978-09-8

Other Names

• Kryptofix 222
• Cryptand 222
• Cryptate 222
• Cryptating agent 222
• Kriptofix 222
• Kryptofix Merck 222
• 2,2,2-Cryptand
• 13,16,21,24-Hexaoxa-1,10-diazabicyclo-(8,8,8)-hexacosane
• Ligand 222
• Crypt-2,2,2
• Cryptand C 222
• Cryptofix 222
• Kryptand 222
• NSC 264495

• 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).
• 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	0.5961		Relay (... Calculated Property
ΔfG°	-82.32	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-997.50	kJ/mol	Relay (... Calculated Property
ΔvapH°	114.34	kJ/mol	Relay (... Calculated Property
IE	[7.50; 7.80]	eV
IE	7.50	eV	NIST
IE	7.80	eV	NIST
log10WS	0.66		Relay (... Calculated Property
logPoct/wat	-0.283		Crippen Calculated Property
McVol	297.940	ml/mol	McGowan Calculated Property
Pc	1074.43	kPa	Relay (... Calculated Property ⚠️
Tboil	743.20	K	Relay (... Calculated Property
Tc	980.72	K	Relay (... Calculated Property
Tfus	421.98	K	Relay (... Calculated Property
Vc	0.963	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane.

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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