Chemical Properties of cis-2,4,6-Trimethyl-1,3,5-trioxane (CAS 1499-02-1)

InChI

InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3/t4-,5+,6-

InChI Key

SQYNKIJPMDEDEG-FPFOFBBKSA-N

Formula

C6H12O3

SMILES

CC1OC(C)OC(C)O1

Molecular Weight¹

132.16

CAS

1499-02-1

• 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).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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 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	[151.26; 385.83]	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			-4.33000e+00
Coefficient B			6.33960e-01
Coefficient C			-2.31100e-04
Coefficient D			-1.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	151.26	J/mol×K	273.00	Calculated Property
Cp,gas	190.46	J/mol×K	353.78	Calculated Property
Cp,gas	226.48	J/mol×K	434.56	Calculated Property
Cp,gas	259.26	J/mol×K	515.33	Calculated Property
Cp,gas	288.77	J/mol×K	596.11	Calculated Property
Cp,gas	314.97	J/mol×K	676.89	Calculated Property
Cp,gas	337.81	J/mol×K	757.67	Calculated Property
Cp,gas	357.26	J/mol×K	838.44	Calculated Property
Cp,gas	373.28	J/mol×K	919.22	Calculated Property
Cp,gas	385.83	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038487; 0.0003693]	Pa×s	[235.99; 442.62]	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			-1.05810e+01
Coefficient B			1.18490e+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.			235.99
Temperature range, max.			442.62
η	0.0038487	Pa×s	235.99	Calculated Property
η	0.0024659	Pa×s	258.95	Calculated Property
η	0.0016988	Pa×s	281.91	Calculated Property
η	0.0012378	Pa×s	304.87	Calculated Property
η	0.0009429	Pa×s	327.83	Calculated Property
η	0.0007442	Pa×s	350.79	Calculated Property
η	0.0006048	Pa×s	373.74	Calculated Property
η	0.0005034	Pa×s	396.70	Calculated Property
η	0.0004275	Pa×s	419.66	Calculated Property
η	0.0003693	Pa×s	442.62	Calculated Property

Similar Compounds

Find more compounds similar to cis-2,4,6-Trimethyl-1,3,5-trioxane.

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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