Chemical Properties of 7-Oxabicyclo[2.2.1]heptane (CAS 279-49-2)

InChI

InChI=1S/C6H10O/c1-2-6-4-3-5(1)7-6/h5-6H,1-4H2

InChI Key

YPWFNLSXQIGJCK-UHFFFAOYSA-N

Formula

C6H10O

SMILES

C1CC2CCC1O2

Molecular Weight¹

98.14

CAS

279-49-2

Other Names

• 7-Oxanorbornane
• Cyclohexane, 1,4-epoxy-
• Cyclohexane, 3,6-endoxo-
• 1,4-Epoxycyclohexane
• 1,4-Oxycyclohexane
• 3,6-Endooxycyclohexane
• 3,6-Endoxocyclohexane
• Bicyclo[2.2.1]heptane, 7-oxa-

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	844.20	kJ/mol	NIST
BasG	816.80	kJ/mol	NIST
ΔcH°liquid	[-3566.30; -3566.30]	kJ/mol
ΔcH°liquid	-3566.30 ± 1.50	kJ/mol	NIST
ΔcH°liquid	-3566.30 ± 1.50	kJ/mol	NIST
ΔfH°gas	-93.12	kJ/mol	Relay (1.0) Calculated Property
ΔfH°liquid	-223.90 ± 2.00	kJ/mol	NIST
ΔfusH°	13.44	kJ/mol	Joback Calculated Property
ΔvapH°	36.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.57 ± 0.02	eV	NIST
logPoct/wat	1.328		Crippen Calculated Property
McVol	79.550	ml/mol	McGowan Calculated Property
Tfus	340.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[98.35; 309.65]	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			-9.08500e+01
Coefficient B			8.63000e-01
Coefficient C			-6.82700e-04
Coefficient D			2.20200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	98.35	J/mol×K	273.00	Calculated Property
Cp,gas	138.76	J/mol×K	353.78	Calculated Property
Cp,gas	173.32	J/mol×K	434.56	Calculated Property
Cp,gas	202.71	J/mol×K	515.33	Calculated Property
Cp,gas	227.64	J/mol×K	596.11	Calculated Property
Cp,gas	248.80	J/mol×K	676.89	Calculated Property
Cp,gas	266.88	J/mol×K	757.67	Calculated Property
Cp,gas	282.59	J/mol×K	838.44	Calculated Property
Cp,gas	296.61	J/mol×K	919.22	Calculated Property
Cp,gas	309.65	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009627; 0.0005170]	Pa×s	[216.31; 410.87]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.25855e+00
Coefficient B			2.83960e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			216.31
Temperature range, max.			410.87
η	0.0009627	Pa×s	216.31	Calculated Property
η	0.0008544	Pa×s	237.93	Calculated Property
η	0.0007736	Pa×s	259.55	Calculated Property
η	0.0007112	Pa×s	281.16	Calculated Property
η	0.0006617	Pa×s	302.78	Calculated Property
η	0.0006216	Pa×s	324.40	Calculated Property
η	0.0005885	Pa×s	346.02	Calculated Property
η	0.0005608	Pa×s	367.64	Calculated Property
η	0.0005372	Pa×s	389.25	Calculated Property
η	0.0005170	Pa×s	410.87	Calculated Property

Similar Compounds

Find more compounds similar to 7-Oxabicyclo[2.2.1]heptane.

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

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