Chemical Properties of trans-2-Methyl-5-butyl-1,3-dioxane (CAS 39087-22-4)

InChI

InChI=1S/C9H18O2/c1-3-4-5-9-6-10-8(2)11-7-9/h8-9H,3-7H2,1-2H3/t8-,9-

InChI Key

IJCIOLXHDMCLLI-KYZUINATSA-N

Formula

C9H18O2

SMILES

CCCCC1COC(C)OC1

Molecular Weight¹

158.24

CAS

39087-22-4

• ω : Acentric Factor.
• 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_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_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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Volume, 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	[195.27; 514.42]	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			-3.03170e+01
Coefficient B			9.48440e-01
Coefficient C			-4.63600e-04
Coefficient D			5.99000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	195.27	J/mol×K	273.00	Calculated Property
Cp,gas	249.85	J/mol×K	353.78	Calculated Property
Cp,gas	299.20	J/mol×K	434.56	Calculated Property
Cp,gas	343.53	J/mol×K	515.33	Calculated Property
Cp,gas	383.01	J/mol×K	596.11	Calculated Property
Cp,gas	417.84	J/mol×K	676.89	Calculated Property
Cp,gas	448.20	J/mol×K	757.67	Calculated Property
Cp,gas	474.30	J/mol×K	838.44	Calculated Property
Cp,gas	496.31	J/mol×K	919.22	Calculated Property
Cp,gas	514.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0057462; 0.0003320]	Pa×s	[247.47; 470.59]	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			-1.11729e+01
Coefficient B			1.48820e+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.			247.47
Temperature range, max.			470.59
η	0.0057462	Pa×s	247.47	Calculated Property
η	0.0033233	Pa×s	272.26	Calculated Property
η	0.0021059	Pa×s	297.05	Calculated Property
η	0.0014317	Pa×s	321.84	Calculated Property
η	0.0010286	Pa×s	346.63	Calculated Property
η	0.0007723	Pa×s	371.43	Calculated Property
η	0.0006010	Pa×s	396.22	Calculated Property
η	0.0004818	Pa×s	421.01	Calculated Property
η	0.0003958	Pa×s	445.80	Calculated Property
η	0.0003320	Pa×s	470.59	Calculated Property

Similar Compounds

Find more compounds similar to trans-2-Methyl-5-butyl-1,3-dioxane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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