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

• ω : Acentric Factor.
• 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
ω	0.4669		Relay (1.0) Calculated Property
ΔfG°	-126.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-514.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.64	kJ/mol	Joback Calculated Property
ΔvapH°	89.57	kJ/mol	Relay (1.0) Calculated Property
IE	[8.20; 8.40]	eV
IE	8.20	eV	NIST
IE	8.40	eV	NIST
log10WS	0.63		Relay (1.0) 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	612.29	K	Relay (1.0) Calculated Property
Tc	826.79	K	Relay (1.0) Calculated Property
Tfus	324.01	K	Relay (1.0) Calculated Property
Vc	0.583	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[219.51; 650.67]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.80300e+01
Coefficient B			9.80200e-01
Coefficient C			-7.61000e-05
Coefficient D			-2.15400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.51	J/mol×K	273.00	Calculated Property
Cp,gas	289.68	J/mol×K	353.78	Calculated Property
Cp,gas	355.87	J/mol×K	434.56	Calculated Property
Cp,gas	417.41	J/mol×K	515.33	Calculated Property
Cp,gas	473.61	J/mol×K	596.11	Calculated Property
Cp,gas	523.79	J/mol×K	676.89	Calculated Property
Cp,gas	567.26	J/mol×K	757.67	Calculated Property
Cp,gas	603.36	J/mol×K	838.44	Calculated Property
Cp,gas	631.39	J/mol×K	919.22	Calculated Property
Cp,gas	650.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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