Chemical Properties of 1,3-Dioxane, 4-(1-methylethyl)

InChI

InChI=1S/C7H14O2/c1-6(2)7-3-4-8-5-9-7/h6-7H,3-5H2,1-2H3

InChI Key

KEAZEIMZENXSOH-UHFFFAOYSA-N

Formula

C7H14O2

SMILES

CC(C)C1CCOCO1

Molecular Weight¹

130.18

• 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_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).
• I_np : Non-polar retention indices.
• I_p : 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
ΔfH°gas	-387.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	18.16	kJ/mol	Joback Calculated Property
ΔvapH°	46.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.73	eV	Relay (1.0) Calculated Property
logPoct/wat	1.405		Crippen Calculated Property
McVol	110.370	ml/mol	McGowan Calculated Property
Inp	[831.00; 840.00]
Inp	831.00		NIST
Inp	840.00		NIST
Inp	831.00		NIST
Ip	[1060.00; 1074.00]
Ip	1060.00		NIST
Ip	1074.00		NIST
Ip	1060.00		NIST
Tboil	429.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[150.27; 405.12]	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			-3.61200e+01
Coefficient B			7.90840e-01
Coefficient C			-4.13400e-04
Coefficient D			6.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	150.27	J/mol×K	273.00	Calculated Property
Cp,gas	194.75	J/mol×K	353.78	Calculated Property
Cp,gas	234.71	J/mol×K	434.56	Calculated Property
Cp,gas	270.37	J/mol×K	515.33	Calculated Property
Cp,gas	301.92	J/mol×K	596.11	Calculated Property
Cp,gas	329.57	J/mol×K	676.89	Calculated Property
Cp,gas	353.51	J/mol×K	757.67	Calculated Property
Cp,gas	373.94	J/mol×K	838.44	Calculated Property
Cp,gas	391.08	J/mol×K	919.22	Calculated Property
Cp,gas	405.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0145445; 0.0003039]	Pa×s	[214.17; 448.56]	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			-1.16330e+01
Coefficient B			1.58539e+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.			214.17
Temperature range, max.			448.56
η	0.0145445	Pa×s	214.17	Calculated Property
η	0.0065185	Pa×s	240.21	Calculated Property
η	0.0034181	Pa×s	266.26	Calculated Property
η	0.0020108	Pa×s	292.30	Calculated Property
η	0.0012902	Pa×s	318.34	Calculated Property
η	0.0008853	Pa×s	344.39	Calculated Property
η	0.0006405	Pa×s	370.43	Calculated Property
η	0.0004836	Pa×s	396.48	Calculated Property
η	0.0003779	Pa×s	422.52	Calculated Property
η	0.0003039	Pa×s	448.56	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxane, 4-(1-methylethyl).

Sources

• Cheméo Relay (1.0)
• 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

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