Chemical Properties of Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl isobutyl ester

InChI

InChI=1S/C16H28O6/c1-4-16(9-19-12-20-10-16)11-22-15(18)7-5-6-14(17)21-8-13(2)3/h13H,4-12H2,1-3H3

InChI Key

IMMXYWDWWCWWOV-UHFFFAOYSA-N

Formula

C16H28O6

SMILES

CCC1(COC(=O)CCCC(=O)OCC(C)C)COCOC1

Molecular Weight¹

316.39

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1232.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.91	kJ/mol	Joback Calculated Property
ΔvapH°	87.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.79	eV	Relay (1.0) Calculated Property
logPoct/wat	2.300		Crippen Calculated Property
McVol	252.060	ml/mol	McGowan Calculated Property
Pc	1594.89	kPa	Joback Calculated Property
Inp	[2451.00; 2451.00]
Inp	2451.00		NIST
Inp	2451.00		NIST
Tboil	622.57	K	Relay (1.0) Calculated Property
Tc	791.61	K	Relay (1.0) Calculated Property
Tfus	289.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[779.16; 874.55]	J/mol×K	[755.37; 954.86]
Cp,gas	779.16	J/mol×K	755.37	Joback Calculated Property
Cp,gas	797.05	J/mol×K	788.62	Joback Calculated Property
Cp,gas	814.04	J/mol×K	821.87	Joback Calculated Property
Cp,gas	830.21	J/mol×K	855.12	Joback Calculated Property
Cp,gas	845.63	J/mol×K	888.36	Joback Calculated Property
Cp,gas	860.38	J/mol×K	921.61	Joback Calculated Property
Cp,gas	874.55	J/mol×K	954.86	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, (5-ethyl-1,3-dioxan-5-yl)methyl isobutyl ester.

Sources

• Cheméo Relay (1.0)
• 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.