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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	19.73	kJ/mol	Joback Calculated Property
IE	[7.40; 7.93]	eV
IE	7.40	eV	NIST
IE	7.93	eV	NIST
logPoct/wat	2.926		Crippen Calculated Property
McVol	177.020	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[235.30; 642.53]	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			-1.19770e+02
Coefficient B			1.67118e+00
Coefficient C			-1.52568e-03
Coefficient D			6.16800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.30	J/mol×K	273.00	Calculated Property
Cp,gas	307.82	J/mol×K	353.78	Calculated Property
Cp,gas	368.96	J/mol×K	434.56	Calculated Property
Cp,gas	420.69	J/mol×K	515.33	Calculated Property
Cp,gas	464.95	J/mol×K	596.11	Calculated Property
Cp,gas	503.69	J/mol×K	676.89	Calculated Property
Cp,gas	538.87	J/mol×K	757.67	Calculated Property
Cp,gas	572.44	J/mol×K	838.44	Calculated Property
Cp,gas	606.34	J/mol×K	919.22	Calculated Property
Cp,gas	642.53	J/mol×K	1000.00	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

• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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