Chemical Properties of 4,7,13-Trioxa-1,10-diazacyclopentadecane (CAS 31249-95-3)

InChI

InChI=1S/C10H22N2O3/c1-5-13-6-2-12-4-8-15-10-9-14-7-3-11-1/h11-12H,1-10H2

InChI Key

STHIZMRUXPMSCW-UHFFFAOYSA-N

Formula

C10H22N2O3

SMILES

C1COCCNCCOCCOCCN1

Molecular Weight¹

218.29

CAS

31249-95-3

Other Names

• 1,4,10-Trioxa-7,13-diazacyclopentadecane
• Kryptofix 21
• 1,7,10-Trioxa-4,13-diazacyclopentadecane

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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
ΔfG°	-126.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-550.89	kJ/mol	Joback Calculated Property
ΔfusH°	36.64	kJ/mol	Joback Calculated Property
ΔvapH°	67.19	kJ/mol	Joback Calculated Property
IE	[8.20; 8.40]	eV
IE	8.20	eV	NIST
IE	8.40	eV	NIST
log10WS	0.46		Crippen Calculated Property
logPoct/wat	-0.771		Crippen Calculated Property
McVol	178.470	ml/mol	McGowan Calculated Property
Pc	3493.01	kPa	Joback Calculated Property
Tboil	668.80	K	Joback Calculated Property
Tc	942.22	K	Joback Calculated Property
Tfus	472.17	K	Joback Calculated Property
Vc	0.595	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[519.05; 637.80]	J/mol×K	[668.80; 942.22]
Cp,gas	519.05	J/mol×K	668.80	Joback Calculated Property
Cp,gas	544.83	J/mol×K	714.37	Joback Calculated Property
Cp,gas	568.38	J/mol×K	759.94	Joback Calculated Property
Cp,gas	589.57	J/mol×K	805.51	Joback Calculated Property
Cp,gas	608.29	J/mol×K	851.08	Joback Calculated Property
Cp,gas	624.40	J/mol×K	896.65	Joback Calculated Property
Cp,gas	637.80	J/mol×K	942.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4,7,13-Trioxa-1,10-diazacyclopentadecane.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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