Chemical Properties of 1,3-Dioxane, 4-methyl- (CAS 1120-97-4)

InChI

InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3

InChI Key

INCCMBMMWVKEGJ-UHFFFAOYSA-N

Formula

C5H10O2

SMILES

CC1CCOCO1

Molecular Weight¹

102.13

CAS

1120-97-4

Other Names

• 4-Methyl-1,3-dioxane
• 4-Methyl-m-dioxane
• m-Dioxane, 4-methyl-

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas 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).
• I_np : Non-polar retention indices.
• I_p : 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
ΔcH°liquid	[-2980.60; -2970.00]	kJ/mol
ΔcH°liquid	-2980.60 ± 2.90	kJ/mol	NIST
ΔcH°liquid	-2979.10 ± 0.30	kJ/mol	NIST
ΔcH°liquid	-2970.00 ± 0.80	kJ/mol	NIST
ΔfH°gas	[-378.40; -376.90]	kJ/mol
ΔfH°gas	-376.90	kJ/mol	NIST
ΔfH°gas	-378.40 ± 1.90	kJ/mol	NIST
ΔfH°liquid	[-417.60; -416.10]	kJ/mol
ΔfH°liquid	-416.10 ± 2.90	kJ/mol	NIST
ΔfH°liquid	-417.60 ± 0.63	kJ/mol	NIST
ΔfusH°	16.50	kJ/mol	Joback Calculated Property
ΔvapH°	[39.00; 39.20]	kJ/mol
ΔvapH°	39.00 ± 1.00	kJ/mol	NIST
ΔvapH°	39.20	kJ/mol	NIST
IE	10.04	eV	NIST
log10WS	0.34		Relay (1.0) Calculated Property
logPoct/wat	0.769		Crippen Calculated Property
McVol	82.190	ml/mol	McGowan Calculated Property
Pc	4379.97	kPa	Joback Calculated Property
Inp	[747.00; 777.00]
Inp	777.00		NIST
Inp	747.00		NIST
Inp	772.00		NIST
Inp	754.00		NIST
Inp	777.00		NIST
Inp	754.00		NIST
Inp	777.00		NIST
Ip	[1128.00; 1128.00]
Ip	1128.00		NIST
Ip	1128.00		NIST
Tboil	[385.50; 387.20]	K
Tboil	387.20	K	NIST
Tboil	385.50 ± 2.50	K	NIST
Tboil	387.15 ± 1.50	K	NIST
Tc	567.08	K	Relay (1.0) Calculated Property
Tfus	228.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.299	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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[108.15; 301.40]	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			-3.26200e+01
Coefficient B			5.94920e-01
Coefficient C			-3.01400e-04
Coefficient D			4.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.15	J/mol×K	273.00	Calculated Property
Cp,gas	141.92	J/mol×K	353.78	Calculated Property
Cp,gas	172.31	J/mol×K	434.56	Calculated Property
Cp,gas	199.46	J/mol×K	515.33	Calculated Property
Cp,gas	223.50	J/mol×K	596.11	Calculated Property
Cp,gas	244.54	J/mol×K	676.89	Calculated Property
Cp,gas	262.73	J/mol×K	757.67	Calculated Property
Cp,gas	278.18	J/mol×K	838.44	Calculated Property
Cp,gas	291.03	J/mol×K	919.22	Calculated Property
Cp,gas	301.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0045209; 0.0003101]	Pa×s	[228.65; 416.30]	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			-1.13437e+01
Coefficient B			1.35925e+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.			228.65
Temperature range, max.			416.30
η	0.0045209	Pa×s	228.65	Calculated Property
η	0.0027509	Pa×s	249.50	Calculated Property
η	0.0018072	Pa×s	270.35	Calculated Property
η	0.0012608	Pa×s	291.20	Calculated Property
η	0.0009230	Pa×s	312.05	Calculated Property
η	0.0007026	Pa×s	332.90	Calculated Property
η	0.0005523	Pa×s	353.75	Calculated Property
η	0.0004460	Pa×s	374.60	Calculated Property
η	0.0003683	Pa×s	395.45	Calculated Property
η	0.0003101	Pa×s	416.30	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxane, 4-methyl-.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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