Chemical Properties of 6H,12H,18H-Tribenzo[b,f,j][1,5,9]trioxacyclododecin, 6,12,18-tri(oxo)-

InChI

InChI=1S/C21H12O6/c22-19-13-7-1-4-10-16(13)25-20(23)15-9-3-6-12-18(15)27-21(24)14-8-2-5-11-17(14)26-19/h1-12H

InChI Key

KYLIMUJRJDIPPF-UHFFFAOYSA-N

Formula

C21H12O6

SMILES

O=C1Oc2ccccc2C(=O)Oc2ccccc2C(=O)Oc2ccccc21

Molecular Weight¹

360.32

• 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).
• I_np : Non-polar retention indices.
• 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	0.8104		Relay (1.0) Calculated Property
ΔfG°	-159.69	kJ/mol	Joback Calculated Property
ΔfH°gas	-626.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.33	kJ/mol	Joback Calculated Property
ΔvapH°	131.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.64	eV	Relay (1.0) Calculated Property
log10WS	-6.42		Relay (1.0) Calculated Property
logPoct/wat	3.658		Crippen Calculated Property
McVol	246.930	ml/mol	McGowan Calculated Property
Pc	2576.72	kPa	Joback Calculated Property
Inp	[3228.00; 3228.00]
Inp	3228.00		NIST
Inp	3228.00		NIST
Tboil	752.05	K	Relay (1.0) Calculated Property
Tc	1115.44	K	Relay (1.0) Calculated Property
Tfus	500.07	K	Relay (1.0) Calculated Property
Vc	0.884	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[754.90; 789.12]	J/mol×K	[1083.39; 1383.53]
Cp,gas	785.49	J/mol×K	1083.39	Joback Calculated Property
Cp,gas	788.98	J/mol×K	1133.41	Joback Calculated Property
Cp,gas	789.12	J/mol×K	1183.44	Joback Calculated Property
Cp,gas	785.85	J/mol×K	1233.46	Joback Calculated Property
Cp,gas	779.10	J/mol×K	1283.49	Joback Calculated Property
Cp,gas	768.80	J/mol×K	1333.51	Joback Calculated Property
Cp,gas	754.90	J/mol×K	1383.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6H,12H,18H-Tribenzo[b,f,j][1,5,9]trioxacyclododecin, 6,12,18-tri(oxo)-.

Sources

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

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