Chemical Properties of 1,3-Dioxane (CAS 505-22-6)

InChI

InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2

InChI Key

VDFVNEFVBPFDSB-UHFFFAOYSA-N

Formula

C4H8O2

SMILES

C1COCOC1

Molecular Weight¹

88.11

CAS

505-22-6

Other Names

• 1,3-dioxacyclohexane
• 1,3-propanediol formal
• m-dioxane
• m-dioxin, dihydro-

• 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).
• C_p,liquid : Liquid phase 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
PAff	825.40	kJ/mol	NIST
BasG	796.20	kJ/mol	NIST
ΔcH°liquid	[-2340.80; -2322.00]	kJ/mol
ΔcH°liquid	-2339.86 ± 0.99	kJ/mol	NIST
ΔcH°liquid	-2332.80 ± 1.80	kJ/mol	NIST
ΔcH°liquid	-2331.90 ± 0.84	kJ/mol	NIST
ΔcH°liquid	-2340.80 ± 0.59	kJ/mol	NIST
ΔcH°liquid	-2322.00	kJ/mol	NIST
ΔcH°liquid	-2331.30 ± 0.84	kJ/mol	NIST
ΔfH°gas	[-350.00; -338.40]	kJ/mol
ΔfH°gas	-338.40 ± 1.10	kJ/mol	NIST
ΔfH°gas	-349.60	kJ/mol	NIST
ΔfH°gas	-350.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	-341.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	[-385.00; -376.60]	kJ/mol
ΔfH°liquid	-377.50 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-384.60 ± 1.80	kJ/mol	NIST
ΔfH°liquid	-385.00 ± 1.00	kJ/mol	NIST
ΔfH°liquid	-376.60 ± 0.84	kJ/mol	NIST
ΔfusH°	12.84	kJ/mol	Joback Calculated Property
ΔvapH°	[35.00; 39.10]	kJ/mol
ΔvapH°	39.09 ± 0.05	kJ/mol	NIST
ΔvapH°	39.10	kJ/mol	NIST
ΔvapH°	39.10 ± 0.10	kJ/mol	NIST
ΔvapH°	35.00	kJ/mol	NIST
ΔvapH°	35.60	kJ/mol	NIST
ΔvapH°	36.00 ± 0.80	kJ/mol	NIST
IE	[10.10; 10.33]	eV
IE	10.33	eV	NIST
IE	10.12	eV	NIST
IE	10.12	eV	NIST
IE	10.10	eV	NIST
log10WS	0.82		Relay (1.0) Calculated Property
logPoct/wat	0.381		Crippen Calculated Property
McVol	68.100	ml/mol	McGowan Calculated Property
Pc	5235.81	kPa	Joback Calculated Property
Inp	[701.00; 720.00]
Inp	701.00		NIST
Inp	720.00		NIST
Inp	707.00		NIST
Tboil	378.70	K	NIST
Tc	565.69	K	Relay (1.0) Calculated Property
Tfus	208.19	K	Relay (1.0) Calculated Property
Vc	0.242	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[118.35; 176.73]	J/mol×K	[369.24; 578.78]
Cp,gas	118.35	J/mol×K	369.24	Joback Calculated Property
Cp,gas	129.46	J/mol×K	404.16	Joback Calculated Property
Cp,gas	139.99	J/mol×K	439.09	Joback Calculated Property
Cp,gas	149.97	J/mol×K	474.01	Joback Calculated Property
Cp,gas	159.41	J/mol×K	508.93	Joback Calculated Property
Cp,gas	168.33	J/mol×K	543.86	Joback Calculated Property
Cp,gas	176.73	J/mol×K	578.78	Joback Calculated Property
Cp,liquid	143.90	J/mol×K	298.00	NIST
η	[0.0004419; 0.0143730]	Pa×s	[199.60; 369.24]
η	0.0143730	Pa×s	199.60	Joback Calculated Property
η	0.0056124	Pa×s	227.87	Joback Calculated Property
η	0.0026972	Pa×s	256.15	Joback Calculated Property
η	0.0014995	Pa×s	284.42	Joback Calculated Property
η	0.0009270	Pa×s	312.69	Joback Calculated Property
η	0.0006207	Pa×s	340.97	Joback Calculated Property
η	0.0004419	Pa×s	369.24	Joback Calculated Property
ΔvapH	39.00	kJ/mol	293.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[273.93; 403.98]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.52109e+01
Coefficient B			-3.82420e+03
Coefficient C			-1.76730e+01
Temperature range, min.			273.93
Temperature range, max.			403.98
Pvap	1.33	kPa	273.93	Calculated Property
Pvap	2.96	kPa	288.38	Calculated Property
Pvap	6.05	kPa	302.83	Calculated Property
Pvap	11.55	kPa	317.28	Calculated Property
Pvap	20.78	kPa	331.73	Calculated Property
Pvap	35.51	kPa	346.18	Calculated Property
Pvap	57.99	kPa	360.63	Calculated Property
Pvap	91.02	kPa	375.08	Calculated Property
Pvap	137.94	kPa	389.53	Calculated Property
Pvap	202.66	kPa	403.98	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxane.

Mixtures

• 1,3-Dioxane + Water
• 1,3-Dioxane + 1-Octanol

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Henry s Law Constants of Organic Compounds in Water and n-Octane at T = 293.2 K
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.