Chemical Properties of 1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-5-methyl-, (2s-cis)- (CAS 107289-32-7)

InChI

InChI=1S/C9H16O3/c1-6-5-11-8(9(2,3)4)12-7(6)10/h6,8H,5H2,1-4H3/t6-,8+/m1/s1

InChI Key

IDAKACQLSWKCND-SVRRBLITSA-N

Formula

C9H16O3

SMILES

CC1COC(C(C)(C)C)OC1=O

Molecular Weight¹

172.22

CAS

107289-32-7

Other Names

• 2-tert-Butyl-5-methyl-1,3-dioxan-4-one

• 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_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	21.11	kJ/mol	Joback Calculated Property
logPoct/wat	1.568		Crippen Calculated Property
McVol	140.120	ml/mol	McGowan Calculated Property
Inp	[1251.00; 1251.00]
Inp	1251.00		NIST
Inp	1251.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[202.57; 500.92]	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			-3.64600e+01
Coefficient B			1.04168e+00
Coefficient C			-6.47500e-04
Coefficient D			1.43200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	202.57	J/mol×K	273.00	Calculated Property
Cp,gas	257.36	J/mol×K	353.78	Calculated Property
Cp,gas	305.69	J/mol×K	434.56	Calculated Property
Cp,gas	347.99	J/mol×K	515.33	Calculated Property
Cp,gas	384.74	J/mol×K	596.11	Calculated Property
Cp,gas	416.38	J/mol×K	676.89	Calculated Property
Cp,gas	443.37	J/mol×K	757.67	Calculated Property
Cp,gas	466.15	J/mol×K	838.44	Calculated Property
Cp,gas	485.18	J/mol×K	919.22	Calculated Property
Cp,gas	500.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0042308; 0.0003980]	Pa×s	[272.69; 486.97]	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			-1.08372e+01
Coefficient B			1.46485e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			272.69
Temperature range, max.			486.97
η	0.0042308	Pa×s	272.69	Calculated Property
η	0.0027484	Pa×s	296.50	Calculated Property
η	0.0019037	Pa×s	320.31	Calculated Property
η	0.0013873	Pa×s	344.12	Calculated Property
η	0.0010533	Pa×s	367.93	Calculated Property
η	0.0008269	Pa×s	391.74	Calculated Property
η	0.0006674	Pa×s	415.55	Calculated Property
η	0.0005514	Pa×s	439.36	Calculated Property
η	0.0004645	Pa×s	463.16	Calculated Property
η	0.0003980	Pa×s	486.97	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-5-methyl-, (2s-cis)-.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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