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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[337.28; 423.06]	J/mol×K	[493.80; 695.68]
Cp,gas	337.28	J/mol×K	493.80	Joback Calculated Property
Cp,gas	353.85	J/mol×K	527.45	Joback Calculated Property
Cp,gas	369.47	J/mol×K	561.09	Joback Calculated Property
Cp,gas	384.16	J/mol×K	594.74	Joback Calculated Property
Cp,gas	397.97	J/mol×K	628.38	Joback Calculated Property
Cp,gas	410.93	J/mol×K	662.03	Joback Calculated Property
Cp,gas	423.06	J/mol×K	695.68	Joback Calculated Property
η	[0.0003818; 0.0042308]	Pa×s	[272.69; 493.80]
η	0.0042308	Pa×s	272.69	Joback Calculated Property
η	0.0022319	Pa×s	309.54	Joback Calculated Property
η	0.0013491	Pa×s	346.39	Joback Calculated Property
η	0.0008983	Pa×s	383.25	Joback Calculated Property
η	0.0006424	Pa×s	420.10	Joback Calculated Property
η	0.0004849	Pa×s	456.95	Joback Calculated Property
η	0.0003818	Pa×s	493.80	Joback 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.
These property values are available through the Cheméo API. A free account gives you an access key.