Chemical Properties of 2,11-Dioxabicyclo[4.4.1]undeca-3,5-dien-10-one, 1,3,7,7-tetramethyl- (CAS 70412-52-1)

InChI

InChI=1S/C13H18O3/c1-9-5-6-11-12(2,3)8-7-10(14)13(4,15-9)16-11/h5-6H,7-8H2,1-4H3

InChI Key

ZYBHCGAHPGDGLE-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CC1=CC=C2OC(C)(O1)C(=O)CCC2(C)C

Molecular Weight¹

222.28

CAS

70412-52-1

Other Names

• 1,3,7,7-Tetramethyl-2,11-dioxabicyclo[4.4.1]undeca-3,5-dien-10-one

• 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°	-145.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-475.45	kJ/mol	Joback Calculated Property
ΔfusH°	19.73	kJ/mol	Joback Calculated Property
ΔvapH°	58.09	kJ/mol	Joback Calculated Property
IE	[7.40; 7.93]	eV
IE	7.40	eV	NIST
IE	7.93	eV	NIST
log10WS	-3.57		Crippen Calculated Property
logPoct/wat	2.926		Crippen Calculated Property
McVol	177.020	ml/mol	McGowan Calculated Property
Pc	2679.08	kPa	Joback Calculated Property
Tboil	662.15	K	Joback Calculated Property
Tc	914.62	K	Joback Calculated Property
Tfus	450.27	K	Joback Calculated Property
Vc	0.654	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[496.94; 604.36]	J/mol×K	[662.15; 914.62]
Cp,gas	496.94	J/mol×K	662.15	Joback Calculated Property
Cp,gas	515.90	J/mol×K	704.23	Joback Calculated Property
Cp,gas	534.07	J/mol×K	746.31	Joback Calculated Property
Cp,gas	551.72	J/mol×K	788.38	Joback Calculated Property
Cp,gas	569.14	J/mol×K	830.46	Joback Calculated Property
Cp,gas	586.59	J/mol×K	872.54	Joback Calculated Property
Cp,gas	604.36	J/mol×K	914.62	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,11-Dioxabicyclo[4.4.1]undeca-3,5-dien-10-one, 1,3,7,7-tetramethyl-.

Sources

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

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