Chemical Properties of 3-Penten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-, (E)- (CAS 89128-12-1)

InChI

InChI=1S/C14H22O2/c1-10(9-11(2)15)14-12(3,4)7-6-8-13(14,5)16-14/h9H,6-8H2,1-5H3/b10-9-

InChI Key

RNLTZJIZBIPGAV-KTKRTIGZSA-N

Formula

C14H22O2

SMILES

CC(=O)C=C(C)C12OC1(C)CCCC2(C)C

Molecular Weight¹

222.32

CAS

89128-12-1

Other Names

• (E)-4-(2',6',6'-Trimethyl-1',2'-epoxy-cyclohexyl)-3-penten-2-one (isomer 2)

• 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	0.4292		Relay (1.0) Calculated Property
ΔfG°	8.85	kJ/mol	Joback Calculated Property
ΔfH°gas	-383.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.83	kJ/mol	Joback Calculated Property
ΔvapH°	65.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.51	eV	Relay (1.0) Calculated Property
log10WS	-2.43		Relay (1.0) Calculated Property
logPoct/wat	3.259		Crippen Calculated Property
McVol	189.540	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[1486.00; 1486.00]
Inp	1486.00		NIST
Inp	1486.00		NIST
Tboil	523.84	K	Relay (1.0) Calculated Property
Tc	773.27	K	Relay (1.0) Calculated Property
Tfus	334.51	K	Relay (1.0) Calculated Property
Vc	0.670	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[520.89; 624.60]	J/mol×K	[618.38; 848.73]
Cp,gas	520.89	J/mol×K	618.38	Joback Calculated Property
Cp,gas	539.16	J/mol×K	656.77	Joback Calculated Property
Cp,gas	556.49	J/mol×K	695.16	Joback Calculated Property
Cp,gas	573.28	J/mol×K	733.55	Joback Calculated Property
Cp,gas	589.95	J/mol×K	771.94	Joback Calculated Property
Cp,gas	606.92	J/mol×K	810.34	Joback Calculated Property
Cp,gas	624.60	J/mol×K	848.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Penten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-, (E)-.

Sources

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

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