Chemical Properties of s-Trioxane, 2,4,6-triethyl- (CAS 2396-42-1)

InChI

InChI=1S/C9H18O3/c1-4-7-10-8(5-2)12-9(6-3)11-7/h7-9H,4-6H2,1-3H3

InChI Key

GYBGKXFOKOSPLS-UHFFFAOYSA-N

Formula

C9H18O3

SMILES

CCC1OC(CC)OC(CC)O1

Molecular Weight¹

174.24

CAS

2396-42-1

Other Names

• Parapropionaldehyde
• 2,4,6-Triethyl-s-trioxane
• 1,3,5-Trioxane, 2,4,6-triethyl-
• 2,4,6-Triethyl-[1,3,5]trioxane, stereoisomer 2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfusH°	36.98	kJ/mol	Joback Calculated Property
logPoct/wat	2.258		Crippen Calculated Property
McVol	144.420	ml/mol	McGowan Calculated Property
Ip	[1285.00; 1285.00]
Ip	1285.00		NIST
Ip	1285.00		NIST
Tboil	450.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[214.90; 540.60]	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			-7.05700e+00
Coefficient B			9.18960e-01
Coefficient C			-3.94300e-04
Coefficient D			2.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.90	J/mol×K	273.00	Calculated Property
Cp,gas	269.72	J/mol×K	353.78	Calculated Property
Cp,gas	319.71	J/mol×K	434.56	Calculated Property
Cp,gas	364.95	J/mol×K	515.33	Calculated Property
Cp,gas	405.50	J/mol×K	596.11	Calculated Property
Cp,gas	441.45	J/mol×K	676.89	Calculated Property
Cp,gas	472.86	J/mol×K	757.67	Calculated Property
Cp,gas	499.81	J/mol×K	838.44	Calculated Property
Cp,gas	522.36	J/mol×K	919.22	Calculated Property
Cp,gas	540.60	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0042417; 0.0003786]	Pa×s	[269.80; 485.48]	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			-1.09016e+01
Coefficient B			1.46738e+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.			269.80
Temperature range, max.			485.48
η	0.0042417	Pa×s	269.80	Calculated Property
η	0.0027217	Pa×s	293.76	Calculated Property
η	0.0018673	Pa×s	317.73	Calculated Property
η	0.0013507	Pa×s	341.69	Calculated Property
η	0.0010193	Pa×s	365.66	Calculated Property
η	0.0007964	Pa×s	389.62	Calculated Property
η	0.0006403	Pa×s	413.59	Calculated Property
η	0.0005272	Pa×s	437.55	Calculated Property
η	0.0004429	Pa×s	461.52	Calculated Property
η	0.0003786	Pa×s	485.48	Calculated Property

Similar Compounds

Find more compounds similar to s-Trioxane, 2,4,6-triethyl-.

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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