Chemical Properties of 1,3,5-Trioxepane (CAS 5981-06-6)

InChI

InChI=1S/C4H8O3/c1-2-6-4-7-3-5-1/h1-4H2

InChI Key

ULAGGPJVDRGWTI-UHFFFAOYSA-N

Formula

C4H8O3

SMILES

C1COCOCO1

Molecular Weight¹

104.10

CAS

5981-06-6

Other Names

• 1,3,5-Trioxacycloheptane

• ω : Acentric Factor.
• 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).
• 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	0.2950		Relay (1.0) Calculated Property
ΔfG°	-255.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-477.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.72	kJ/mol	Joback Calculated Property
ΔvapH°	44.35	kJ/mol	Relay (1.0) Calculated Property
IE	9.62	eV	NIST
logPoct/wat	-0.035		Crippen Calculated Property
McVol	73.970	ml/mol	McGowan Calculated Property
Pc	5359.18	kPa	Joback Calculated Property
Inp	[771.00; 793.00]
Inp	771.00		NIST
Inp	793.00		NIST
Tboil	405.54	K	Relay (1.0) Calculated Property
Tc	603.27	K	Relay (1.0) Calculated Property
Tfus	264.53	K	Relay (1.0) Calculated Property
Vc	0.271	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Log10 of Water solubility in mol/l for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[97.14; 264.45]	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			-2.54500e+01
Coefficient B			5.13800e-01
Coefficient C			-2.42100e-04
Coefficient D			1.82000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	97.14	J/mol×K	273.00	Calculated Property
Cp,gas	126.83	J/mol×K	353.78	Calculated Property
Cp,gas	153.60	J/mol×K	434.56	Calculated Property
Cp,gas	177.52	J/mol×K	515.33	Calculated Property
Cp,gas	198.66	J/mol×K	596.11	Calculated Property
Cp,gas	217.05	J/mol×K	676.89	Calculated Property
Cp,gas	232.78	J/mol×K	757.67	Calculated Property
Cp,gas	245.88	J/mol×K	838.44	Calculated Property
Cp,gas	256.42	J/mol×K	919.22	Calculated Property
Cp,gas	264.45	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0215820; 0.0003018]	Pa×s	[222.65; 433.83]	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			-1.26076e+01
Coefficient B			1.95302e+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.			222.65
Temperature range, max.			433.83
η	0.0215820	Pa×s	222.65	Calculated Property
η	0.0093518	Pa×s	246.11	Calculated Property
η	0.0046873	Pa×s	269.58	Calculated Property
η	0.0026242	Pa×s	293.04	Calculated Property
η	0.0016011	Pa×s	316.51	Calculated Property
η	0.0010458	Pa×s	339.97	Calculated Property
η	0.0007217	Pa×s	363.44	Calculated Property
η	0.0005210	Pa×s	386.90	Calculated Property
η	0.0003904	Pa×s	410.37	Calculated Property
η	0.0003018	Pa×s	433.83	Calculated Property

Similar Compounds

Find more compounds similar to 1,3,5-Trioxepane.

Sources

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

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