Chemical Properties of 1,4-Dioxane (CAS 123-91-1)

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InChI

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

InChI Key

RYHBNJHYFVUHQT-UHFFFAOYSA-N

Formula

C4H8O2

SMILES

C1COCCO1

Molecular Weight¹

88.11

CAS

123-91-1

Other Names

• 1,4-Diethylene dioxide
• 1,4-Diethyleneoxide
• 1,4-Dioxacyclohexane
• 1,4-Dioxan
• 1,4-Dioxin, tetrahydro-
• Di(ethylene oxide)
• Diethylene dioxide
• Diethylene ether
• Diokan
• Dioksan
• Diossano-1,4
• Dioxaan-1,4
• Dioxan
• Dioxan-1,4
• Dioxane
• Dioxane-1,4
• Dioxanne
• Dioxyethylene ether
• Glycol ethylene ether
• Glycol ethylene ether 8
• NCI-C03689
• NE 220
• NSC 8728
• Rcra waste number U108
• Tetrahydro-1,4-dioxin
• Tetrahydro-p-dioxin
• UN 1165
• p-Dioxan
• p-Dioxane
• p-Dioxin, tetrahydro-

Sources

• Joback Method
• NIST Webbook
• Crippen Method

• 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_fG°: Standard Gibbs free energy of formation (kJ/mol).
• 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_fusH: Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH: Enthalpy of sublimation at a given temperature (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).
• logP_oct/wat: Octanol/Water partition coefficient.
• P_c: Critical Pressure (kPa).
• Δ_fusS: Entropy of fusion at a given temperature (J/mol×K).
• S°_gas: Molar entropy at standard conditions (J/mol×K).
• S°_liquid: Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil: Normal Boiling Point Temperature (K).
• T_c: Critical Temperature (K).
• T_fus: Normal melting (fusion) point (K).
• T_triple: Triple Point Temperature (K).
• V_c: Critical Volume (m³/kg-mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	797.40	kJ/mol	NIST
BasG	770.00	kJ/mol	NIST
ΔcH°liquid	[-2363.90; -2186.80]	kJ/mol
ΔcH°liquid	-2362.23 ± 0.99	kJ/mol	NIST
ΔcH°liquid	-2363.90 ± 0.50	kJ/mol	NIST
ΔcH°liquid	-2346.20	kJ/mol	NIST
ΔcH°liquid	-2186.80	kJ/mol	NIST
ΔfG°	-157.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-315.30 ± 0.80	kJ/mol	NIST
ΔfH°gas	-318.00 ± 2.00	kJ/mol	NIST
ΔfH°liquid	-355.13 ± 0.86	kJ/mol	NIST
ΔfH°liquid	-353.50 ± 0.80	kJ/mol	NIST
ΔfusH°	12.84	kJ/mol	Joback Calculated Property
ΔvapH°	[34.10; 39.80]	kJ/mol
ΔvapH°	38.66	kJ/mol	NIST
ΔvapH°	38.64 ± 0.05	kJ/mol	NIST
ΔvapH°	39.80	kJ/mol	NIST
ΔvapH°	38.60 ± 0.10	kJ/mol	NIST
ΔvapH°	35.50	kJ/mol	NIST
ΔvapH°	34.10	kJ/mol	NIST
ΔvapH°	37.49	kJ/mol	NIST
IE	[9.13; 9.43]	eV
IE	9.19 ± 0.01	eV	NIST
IE	9.19 ± 0.01	eV	NIST
IE	9.13 ± 0.03	eV	NIST
IE	9.40	eV	NIST
IE	9.43	eV	NIST
IE	9.41	eV	NIST
IE	9.30 ± 0.10	eV	NIST
IE	9.43	eV	NIST
logPoct/wat	0.033		Crippen Calculated Property
Pc	5471.55 ± 303.98	kPa	NIST
Pc	5210.00 ± 68.94	kPa	NIST
Pc	5000.00 ± 70.00	kPa	NIST
S°gas	299.91	J/mol×K	NIST
S°liquid	196.60	J/mol×K	NIST
Tboil	[372.00; 375.00]	K
Tboil	374.20	K	NIST
Tboil	374.00 ± 0.40	K	NIST
Tboil	374.50	K	NIST
Tboil	374.55 ± 0.25	K	NIST
Tboil	374.45	K	NIST
Tboil	374.70 ± 0.30	K	NIST
Tboil	374.40 ± 0.40	K	NIST
Tboil	374.55 ± 0.30	K	NIST
Tboil	374.25 ± 0.20	K	NIST
Tboil	Outlier 372.00 ± 3.00	K	NIST
Tboil	374.15 ± 0.50	K	NIST
Tboil	373.15 ± 1.00	K	NIST
Tboil	375.00 ± 0.20	K	NIST
Tboil	374.65 ± 0.50	K	NIST
Tboil	374.50 ± 0.30	K	NIST
Tboil	374.50 ± 0.30	K	NIST
Tboil	374.15 ± 1.00	K	NIST
Tboil	374.41 ± 0.10	K	NIST
Tboil	374.45 ± 0.30	K	NIST
Tboil	373.40 ± 0.30	K	NIST
Tboil	374.60 ± 0.50	K	NIST
Tboil	373.80 ± 0.50	K	NIST
Tc	[585.15; 588.15]	K
Tc	587.30 ± 1.00	K	NIST
Tc	588.15 ± 2.00	K	NIST
Tc	588.00 ± 2.00	K	NIST
Tc	585.15 ± 2.00	K	NIST
Tfus	[278.54; 285.35]	K
Tfus	284.95 ± 0.10	K	NIST
Tfus	284.95	K	NIST
Tfus	Outlier 278.54 ± 0.10	K	NIST
Tfus	284.95 ± 0.05	K	NIST
Tfus	284.95 ± 0.20	K	NIST
Tfus	285.35 ± 0.50	K	NIST
Tfus	285.00 ± 0.20	K	NIST
Tfus	284.70 ± 0.40	K	NIST
Tfus	284.90 ± 0.30	K	NIST
Tfus	284.91 ± 0.30	K	NIST
Tfus	284.95 ± 0.20	K	NIST
Tfus	284.94 ± 0.15	K	NIST
Tfus	284.95 ± 0.20	K	NIST
Tfus	284.15 ± 0.50	K	NIST
Tfus	284.93 ± 0.02	K	NIST
Tfus	283.52 ± 0.20	K	NIST
Tfus	284.80 ± 0.50	K	NIST
Tfus	283.20 ± 0.20	K	NIST
Tfus	283.20 ± 1.50	K	NIST
Ttriple	284.10 ± 0.20	K	NIST
Vc	0.239 ± 0.008	m3/kg-mol	NIST
Vc	0.239 ± 0.004	m3/kg-mol	NIST

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	118.28	J/mol×K	369.04	Joback Calculated Property
Cp,liquid	[140.20; 155.60]	J/mol×K	[291.00; 298.20]
Cp,liquid	146.00	J/mol×K	291.0	NIST
Cp,liquid	154.80	J/mol×K	296.0	NIST
Cp,liquid	149.00	J/mol×K	298.0	NIST
Cp,liquid	140.20	J/mol×K	298.0	NIST
Cp,liquid	155.60	J/mol×K	298.0	NIST
Cp,liquid	147.90	J/mol×K	298.0	NIST
Cp,liquid	149.65	J/mol×K	298.15	NIST
Cp,liquid	150.57	J/mol×K	298.15	NIST
Cp,liquid	149.49	J/mol×K	298.15	NIST
Cp,liquid	150.65	J/mol×K	298.15	NIST
Cp,liquid	150.77	J/mol×K	298.15	NIST
Cp,liquid	149.73	J/mol×K	298.15	NIST
Cp,liquid	149.00	J/mol×K	298.15	NIST
Cp,liquid	147.90	J/mol×K	298.15	NIST
Cp,liquid	152.97	J/mol×K	298.2	NIST
η	0.0004426	Pa×s	369.04	Joback Calculated Property
ΔfusH	2.35	kJ/mol	272.9	NIST
ΔfusH	12.84	kJ/mol	284.1	NIST
ΔsubH	35.60	kJ/mol	254.5	NIST
ΔvapH	[34.16; 38.00]	kJ/mol	[273.00; 374.50]
ΔvapH	35.80	kJ/mol	273.0	NIST
ΔvapH	37.00	kJ/mol	318.0	NIST
ΔvapH	38.00	kJ/mol	330.0	NIST
ΔvapH	37.30	kJ/mol	345.5	NIST
ΔvapH	36.50	kJ/mol	350.5	NIST
ΔvapH	34.16	kJ/mol	374.5	NIST
ΔfusS	8.79	J/mol×K	272.9	NIST
ΔfusS	45.19	J/mol×K	284.1	NIST

Molecular Descriptors

Joback and Reid Groups
-O- (ring)	2
-CH2- (ring)	4

Similar Compounds

Find more compounds similar to 1,4-Dioxane.

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