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

InChI

InChI=1S/C16H28O6/c1-3-5-9-21-14(17)7-6-8-15(18)22-12-16(4-2)10-19-13-20-11-16/h3-13H2,1-2H3

InChI Key

OHLJAXDZMRMVDR-UHFFFAOYSA-N

Formula

C16H28O6

SMILES

CCCCOC(=O)CCCC(=O)OCC1(CC)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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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	-1213.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.43	kJ/mol	Joback Calculated Property
ΔvapH°	91.50	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	2.444		Crippen Calculated Property
McVol	252.060	ml/mol	McGowan Calculated Property
Inp	[2503.00; 2503.00]
Inp	2503.00		NIST
Inp	2503.00		NIST
Tboil	623.47	K	Relay (1.0) Calculated Property
Tc	795.53	K	Relay (1.0) Calculated Property
Tfus	272.85	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[370.25; 892.45]	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			-4.17920e+01
Coefficient B			1.82224e+00
Coefficient C			-1.24320e-03
Coefficient D			3.55200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	370.25	J/mol×K	273.00	Calculated Property
Cp,gas	463.01	J/mol×K	353.78	Calculated Property
Cp,gas	544.46	J/mol×K	434.56	Calculated Property
Cp,gas	615.73	J/mol×K	515.33	Calculated Property
Cp,gas	677.94	J/mol×K	596.11	Calculated Property
Cp,gas	732.21	J/mol×K	676.89	Calculated Property
Cp,gas	779.68	J/mol×K	757.67	Calculated Property
Cp,gas	821.46	J/mol×K	838.44	Calculated Property
Cp,gas	858.67	J/mol×K	919.22	Calculated Property
Cp,gas	892.45	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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