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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4091		Relay (... Calculated Property
ΔfG°	-250.35	kJ/mol	Joback Calculated Property
ΔfH°gas	-661.80	kJ/mol	Relay (... Calculated Property
ΔfusH°	20.03	kJ/mol	Joback Calculated Property
ΔvapH°	65.39	kJ/mol	Relay (... Calculated Property
IE	10.35	eV	Relay (... Calculated Property
log10WS	-1.51		Relay (... Calculated Property
logPoct/wat	1.568		Crippen Calculated Property
McVol	140.120	ml/mol	McGowan Calculated Property
Pc	2847.48	kPa	Joback Calculated Property
Inp	[1251.00; 1251.00]
Inp	1251.00		NIST
Inp	1251.00		NIST
Tboil	512.00	K	Relay (... Calculated Property
Tc	683.66	K	Relay (... Calculated Property
Tfus	351.89	K	Relay (... Calculated Property
Vc	0.518	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[359.04; 454.42]	J/mol×K	[538.69; 766.01]
Cp,gas	359.04	J/mol×K	538.69	Joback Calculated Property
Cp,gas	377.49	J/mol×K	576.58	Joback Calculated Property
Cp,gas	394.91	J/mol×K	614.46	Joback Calculated Property
Cp,gas	411.31	J/mol×K	652.35	Joback Calculated Property
Cp,gas	426.69	J/mol×K	690.24	Joback Calculated Property
Cp,gas	441.06	J/mol×K	728.13	Joback Calculated Property
Cp,gas	454.42	J/mol×K	766.01	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)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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