Chemical Properties of 7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl- (CAS 10276-21-8)

InChI

InChI=1S/C9H14O2/c1-8(2)4-6(10)7-9(3,5-8)11-7/h7H,4-5H2,1-3H3

InChI Key

ROTNQFPVXVZSRL-UHFFFAOYSA-N

Formula

C9H14O2

SMILES

CC1(C)CC(=O)C2OC2(C)C1

Molecular Weight¹

154.21

CAS

10276-21-8

Other Names

• Isophorone epoxide
• Isophorone oxide
• 2,3-Epoxy-3,5,5-trimethylcyclohexanone
• 2,3-Epoxy-3,5,5-trimethyl-1-cyclohexanone

• 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).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	9.20	kJ/mol	Joback Calculated Property
IE	9.46	eV	Relay (1.0) Calculated Property
logPoct/wat	1.533		Crippen Calculated Property
McVol	123.390	ml/mol	McGowan Calculated Property
Inp	[1333.00; 1333.00]
Inp	1333.00		NIST
Inp	1333.00		NIST

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	[162.77; 484.87]	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			-1.51190e+02
Coefficient B			1.53706e+00
Coefficient C			-1.61170e-03
Coefficient D			7.10700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.77	J/mol×K	273.00	Calculated Property
Cp,gas	222.34	J/mol×K	353.78	Calculated Property
Cp,gas	270.72	J/mol×K	434.56	Calculated Property
Cp,gas	310.16	J/mol×K	515.33	Calculated Property
Cp,gas	342.90	J/mol×K	596.11	Calculated Property
Cp,gas	371.20	J/mol×K	676.89	Calculated Property
Cp,gas	397.29	J/mol×K	757.67	Calculated Property
Cp,gas	423.44	J/mol×K	838.44	Calculated Property
Cp,gas	451.88	J/mol×K	919.22	Calculated Property
Cp,gas	484.87	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 7-Oxabicyclo[4.1.0]heptan-2-one, 4,4,6-trimethyl-.

Sources

• Cheméo Relay (1.0)
• 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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