Chemical Properties of Oxepane

InChI

InChI=1S/C6H12O/c1-2-4-6-7-5-3-1/h1-6H2

InChI Key

UHHKSVZZTYJVEG-UHFFFAOYSA-N

Formula

C6H12O

SMILES

C1CCCOCC1

Molecular Weight¹

100.16

Other Names

• Hexahydrooxepin
• Hexamethylene oxide
• Hexane, 1,6-epoxy-
• Oxacycloheptane
• Oxepin, hexahydro-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.2435		Relay (1.0) Calculated Property
PAff	834.20	kJ/mol	NIST
BasG	806.80	kJ/mol	NIST
ΔfG°	-66.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-235.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	7.94	kJ/mol	Joback Calculated Property
ΔvapH°	39.62	kJ/mol	Relay (1.0) Calculated Property
IE	9.15 ± 0.05	eV	NIST
log10WS	-0.54		Relay (1.0) Calculated Property
logPoct/wat	1.577		Crippen Calculated Property
McVol	90.410	ml/mol	McGowan Calculated Property
Pc	4216.56	kPa	Joback Calculated Property
Inp	[804.00; 804.00]
Inp	804.00		NIST
Inp	804.00		NIST
Inp	804.00		NIST
Tboil	389.15 ± 1.00	K	NIST
Tc	606.15	K	Relay (1.0) Calculated Property
Tfus	225.32	K	Relay (1.0) Calculated Property
Vc	0.312	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[104.85; 328.59]	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			-6.19100e+01
Coefficient B			7.09800e-01
Coefficient C			-3.78700e-04
Coefficient D			5.94000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	104.85	J/mol×K	273.00	Calculated Property
Cp,gas	144.43	J/mol×K	353.78	Calculated Property
Cp,gas	179.90	J/mol×K	434.56	Calculated Property
Cp,gas	211.43	J/mol×K	515.33	Calculated Property
Cp,gas	239.22	J/mol×K	596.11	Calculated Property
Cp,gas	263.46	J/mol×K	676.89	Calculated Property
Cp,gas	284.32	J/mol×K	757.67	Calculated Property
Cp,gas	302.01	J/mol×K	838.44	Calculated Property
Cp,gas	316.70	J/mol×K	919.22	Calculated Property
Cp,gas	328.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0287555; 0.0002332]	Pa×s	[192.05; 424.80]	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			-1.23362e+01
Coefficient B			1.68760e+03
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.			192.05
Temperature range, max.			424.80
η	0.0287555	Pa×s	192.05	Calculated Property
η	0.0101350	Pa×s	217.91	Calculated Property
η	0.0044567	Pa×s	243.77	Calculated Property
η	0.0022943	Pa×s	269.63	Calculated Property
η	0.0013267	Pa×s	295.49	Calculated Property
η	0.0008378	Pa×s	321.35	Calculated Property
η	0.0005666	Pa×s	347.21	Calculated Property
η	0.0004046	Pa×s	373.07	Calculated Property
η	0.0003017	Pa×s	398.94	Calculated Property
η	0.0002332	Pa×s	424.80	Calculated Property

Similar Compounds

Find more compounds similar to Oxepane.

Sources

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

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