Chemical Properties of 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane (CAS 23978-55-4)

InChI

InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2

InChI Key

NLMDJJTUQPXZFG-UHFFFAOYSA-N

Formula

C12H26N2O4

SMILES

C1COCCOCCNCCOCCOCCN1

Molecular Weight¹

262.35

CAS

23978-55-4

Other Names

• 4,7,13,16-Tetraoxa-1,10-diazacyclooctadecane
• 1,10-Diaza-18-crown-6
• Kryptofix 22
• Diaza-18-crown-6
• Kryptofix[2.2]
• 1,7,10,16-Tetraoxa-4,13-diazacyclooctadecane
• 1,10-Diaza-4,7,13,16-tetraoxacyclooctadecane
• 7,16-Diaza-18-crown-6
• Cryptand 22
• NSC 339325

• 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	0.5032		Relay (1.0) Calculated Property
ΔfG°	-231.94	kJ/mol	Joback Calculated Property
ΔfH°gas	-681.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.50	kJ/mol	Joback Calculated Property
ΔvapH°	98.34	kJ/mol	Relay (1.0) Calculated Property
IE	[8.00; 8.40]	eV
IE	8.00	eV	NIST
IE	8.40	eV	NIST
log10WS	0.59		Relay (1.0) Calculated Property
logPoct/wat	-0.754		Crippen Calculated Property
McVol	212.520	ml/mol	McGowan Calculated Property
Pc	3025.61	kPa	Joback Calculated Property
Tboil	659.87	K	Relay (1.0) Calculated Property
Tc	863.31	K	Relay (1.0) Calculated Property
Tfus	328.53	K	Relay (1.0) Calculated Property
Vc	0.685	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[264.62; 778.71]	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			-3.78900e+01
Coefficient B			1.13840e+00
Coefficient C			-3.18000e-05
Coefficient D			-2.90000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	264.62	J/mol×K	273.00	Calculated Property
Cp,gas	348.03	J/mol×K	353.78	Calculated Property
Cp,gas	427.01	J/mol×K	434.56	Calculated Property
Cp,gas	500.63	J/mol×K	515.33	Calculated Property
Cp,gas	567.99	J/mol×K	596.11	Calculated Property
Cp,gas	628.17	J/mol×K	676.89	Calculated Property
Cp,gas	680.25	J/mol×K	757.67	Calculated Property
Cp,gas	723.31	J/mol×K	838.44	Calculated Property
Cp,gas	756.44	J/mol×K	919.22	Calculated Property
Cp,gas	778.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4,10,13-Tetraoxa-7,16-diazacyclooctadecane.

Sources

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

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