Chemical Properties of 1,3-Dioxepin

InChI

InChI=1S/C5H6O2/c1-2-4-7-5-6-3-1/h1-4H,5H2

InChI Key

GTPWYANJPNGAAY-UHFFFAOYSA-N

Formula

C5H6O2

SMILES

C1=COCOC=C1

Molecular Weight¹

98.10

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.77	kJ/mol	Joback Calculated Property
IE	[8.00; 8.30]	eV
IE	8.00	eV	NIST
IE	8.30	eV	NIST
logPoct/wat	1.018		Crippen Calculated Property
McVol	73.590	ml/mol	McGowan Calculated Property

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	[88.05; 233.92]	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			-2.81200e+01
Coefficient B			4.99800e-01
Coefficient C			-2.84960e-04
Coefficient D			4.72000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	88.05	J/mol×K	273.00	Calculated Property
Cp,gas	115.12	J/mol×K	353.78	Calculated Property
Cp,gas	139.13	J/mol×K	434.56	Calculated Property
Cp,gas	160.23	J/mol×K	515.33	Calculated Property
Cp,gas	178.55	J/mol×K	596.11	Calculated Property
Cp,gas	194.26	J/mol×K	676.89	Calculated Property
Cp,gas	207.51	J/mol×K	757.67	Calculated Property
Cp,gas	218.43	J/mol×K	838.44	Calculated Property
Cp,gas	227.19	J/mol×K	919.22	Calculated Property
Cp,gas	233.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0131689; 0.0002356]	Pa×s	[208.87; 431.50]	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			-1.21280e+01
Coefficient B			1.62879e+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.			208.87
Temperature range, max.			431.50
η	0.0131689	Pa×s	208.87	Calculated Property
η	0.0057668	Pa×s	233.61	Calculated Property
η	0.0029580	Pa×s	258.34	Calculated Property
η	0.0017050	Pa×s	283.08	Calculated Property
η	0.0010738	Pa×s	307.82	Calculated Property
η	0.0007244	Pa×s	332.55	Calculated Property
η	0.0005161	Pa×s	357.29	Calculated Property
η	0.0003842	Pa×s	382.02	Calculated Property
η	0.0002964	Pa×s	406.76	Calculated Property
η	0.0002356	Pa×s	431.50	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxepin.

Sources

• 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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