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

InChI

InChI=1S/C17H30O6/c1-3-5-6-7-10-22-15(18)8-9-16(19)23-13-17(4-2)11-20-14-21-12-17/h3-14H2,1-2H3

InChI Key

ATFYRJWCGHHSCF-UHFFFAOYSA-N

Formula

C17H30O6

SMILES

CCCCCCOC(=O)CCC(=O)OCC1(CC)COCOC1

Molecular Weight¹

330.42

• 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	-1227.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.02	kJ/mol	Joback Calculated Property
ΔvapH°	96.04	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.11		Relay (1.0) Calculated Property
logPoct/wat	2.834		Crippen Calculated Property
McVol	266.150	ml/mol	McGowan Calculated Property
Inp	[2285.00; 2285.00]
Inp	2285.00		NIST
Inp	2285.00		NIST
Tboil	626.55	K	Relay (1.0) Calculated Property
Tc	805.77	K	Relay (1.0) Calculated Property
Tfus	283.54	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	[391.47; 944.04]	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			-4.27010e+01
Coefficient B			1.91724e+00
Coefficient C			-1.29760e-03
Coefficient D			3.67100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	391.47	J/mol×K	273.00	Calculated Property
Cp,gas	489.42	J/mol×K	353.78	Calculated Property
Cp,gas	575.53	J/mol×K	434.56	Calculated Property
Cp,gas	650.96	J/mol×K	515.33	Calculated Property
Cp,gas	716.85	J/mol×K	596.11	Calculated Property
Cp,gas	774.38	J/mol×K	676.89	Calculated Property
Cp,gas	824.70	J/mol×K	757.67	Calculated Property
Cp,gas	868.97	J/mol×K	838.44	Calculated Property
Cp,gas	908.37	J/mol×K	919.22	Calculated Property
Cp,gas	944.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, (5-ethyl-1,3-dioxan-5-yl)methyl hexyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.