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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[142.65; 204.32]	J/mol×K	[400.46; 619.76]
Cp,gas	142.65	J/mol×K	400.46	Joback Calculated Property
Cp,gas	154.37	J/mol×K	437.01	Joback Calculated Property
Cp,gas	165.50	J/mol×K	473.56	Joback Calculated Property
Cp,gas	176.06	J/mol×K	510.11	Joback Calculated Property
Cp,gas	186.05	J/mol×K	546.66	Joback Calculated Property
Cp,gas	195.47	J/mol×K	583.21	Joback Calculated Property
Cp,gas	204.32	J/mol×K	619.76	Joback Calculated Property
η	[0.0004392; 0.0215820]	Pa×s	[222.65; 400.46]
η	0.0215820	Pa×s	222.65	Joback Calculated Property
η	0.0077020	Pa×s	252.28	Joback Calculated Property
η	0.0034134	Pa×s	281.92	Joback Calculated Property
η	0.0017661	Pa×s	311.56	Joback Calculated Property
η	0.0010246	Pa×s	341.19	Joback Calculated Property
η	0.0006485	Pa×s	370.82	Joback Calculated Property
η	0.0004392	Pa×s	400.46	Joback 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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