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

• 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	0.3895		Relay (... Calculated Property
ΔfG°	-93.10	kJ/mol	Joback Calculated Property
ΔfH°gas	-361.67	kJ/mol	Relay (... Calculated Property
ΔfusH°	9.20	kJ/mol	Joback Calculated Property
ΔvapH°	51.18	kJ/mol	Relay (... Calculated Property
IE	9.46	eV	Relay (... Calculated Property
log10WS	-1.58		Relay (... Calculated Property
logPoct/wat	1.533		Crippen Calculated Property
McVol	123.390	ml/mol	McGowan Calculated Property
Pc	3403.91	kPa	Joback Calculated Property
Inp	[1333.00; 1333.00]
Inp	1333.00		NIST
Inp	1333.00		NIST
Tboil	461.01	K	Relay (... Calculated Property
Tc	692.00	K	Relay (... Calculated Property
Tfus	372.44	K	Relay (... Calculated Property
Vc	0.464	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[309.41; 394.39]	J/mol×K	[513.65; 748.55]
Cp,gas	309.41	J/mol×K	513.65	Joback Calculated Property
Cp,gas	326.04	J/mol×K	552.80	Joback Calculated Property
Cp,gas	341.34	J/mol×K	591.95	Joback Calculated Property
Cp,gas	355.57	J/mol×K	631.10	Joback Calculated Property
Cp,gas	368.98	J/mol×K	670.25	Joback Calculated Property
Cp,gas	381.84	J/mol×K	709.40	Joback Calculated Property
Cp,gas	394.39	J/mol×K	748.55	Joback 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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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