Chemical Properties of 5,5-Dimethyl-1,3-dioxane (CAS 872-98-0)

InChI

InChI=1S/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3

InChI Key

QDCJIPFNVBDLRH-UHFFFAOYSA-N

Formula

C6H12O2

SMILES

CC1(C)COCOC1

Molecular Weight¹

116.16

CAS

872-98-0

Other Names

• 1,3-Dioxane, 5,5-dimethyl-
• m-Dioxane, 5,5-dimethyl-
• 5,5-Dimethyl-m-dioxane

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-3614.70 ± 2.20	kJ/mol	NIST
ΔfH°gas	[-421.20; -420.30]	kJ/mol
ΔfH°gas	-420.30 ± 2.40	kJ/mol	NIST
ΔfH°gas	-421.20 ± 2.70	kJ/mol	NIST
ΔfH°liquid	-461.30 ± 2.20	kJ/mol	NIST
ΔfusH°	12.79	kJ/mol	Joback Calculated Property
ΔvapH°	41.00 ± 1.00	kJ/mol	NIST
logPoct/wat	1.017		Crippen Calculated Property
McVol	96.280	ml/mol	McGowan Calculated Property
Inp	[803.00; 803.00]
Inp	803.00		NIST
Inp	803.00		NIST
Tboil	[398.00; 398.15]	K
Tboil	398.00 ± 1.00	K	NIST
Tboil	398.15 ± 1.50	K	NIST

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[125.44; 360.32]	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			-8.35200e+01
Coefficient B			9.81840e-01
Coefficient C			-8.88400e-04
Coefficient D			3.50400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	125.44	J/mol×K	273.00	Calculated Property
Cp,gas	168.16	J/mol×K	353.78	Calculated Property
Cp,gas	204.13	J/mol×K	434.56	Calculated Property
Cp,gas	234.48	J/mol×K	515.33	Calculated Property
Cp,gas	260.30	J/mol×K	596.11	Calculated Property
Cp,gas	282.70	J/mol×K	676.89	Calculated Property
Cp,gas	302.80	J/mol×K	757.67	Calculated Property
Cp,gas	321.69	J/mol×K	838.44	Calculated Property
Cp,gas	340.50	J/mol×K	919.22	Calculated Property
Cp,gas	360.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5,5-Dimethyl-1,3-dioxane.

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

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.
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