Chemical Properties of 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane (CAS 31364-42-8)

InChI

InChI=1S/C16H32N2O5/c1-7-19-8-2-18-5-11-22-15-13-20-9-3-17(1)4-10-21-14-16-23-12-6-18/h1-16H2

InChI Key

HDLXPNDSLDLJHF-UHFFFAOYSA-N

Formula

C16H32N2O5

SMILES

C1COCCN2CCOCCOCCN(CCO1)CCOCC2

Molecular Weight¹

332.44

CAS

31364-42-8

Other Names

• 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5.]tricosane
• Kryptofix 221
• 4,7,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5.]tricosane

• 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	0.5615		Relay (1.0) Calculated Property
ΔfG°	-42.05	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-831.92	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	105.76	kJ/mol	Relay (1.0) Calculated Property
IE	[7.40; 7.70]	eV
IE	7.40	eV	NIST
IE	7.70	eV	NIST
log10WS	0.65		Relay (1.0) Calculated Property
logPoct/wat	-0.299		Crippen Calculated Property
McVol	263.890	ml/mol	McGowan Calculated Property
Pc	1307.12	kPa	Relay (1.0-beta) Calculated Property
Tboil	703.13	K	Relay (1.0) Calculated Property
Tc	927.29	K	Relay (1.0) Calculated Property
Tfus	392.19	K	Relay (1.0) Calculated Property
Vc	0.874	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 4,7,13,16,21-Pentaoxa-1,10-diazabicyclo[8.8.5]tricosane.

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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