Chemical Properties of Glutaric acid, tridec-2-yn-1-yl 2-methylhex-3-yl ester

InChI

InChI=1S/C25H44O4/c1-5-7-8-9-10-11-12-13-14-15-16-21-28-24(26)19-17-20-25(27)29-23(18-6-2)22(3)4/h22-23H,5-14,17-21H2,1-4H3

InChI Key

MINHKHDCLHKHON-UHFFFAOYSA-N

Formula

C25H44O4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)OC(CCC)C(C)C

Molecular Weight¹

408.61

• 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).
• 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	-912.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.32	kJ/mol	Joback Calculated Property
ΔvapH°	113.48	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	6.602		Crippen Calculated Property
McVol	369.390	ml/mol	McGowan Calculated Property
Inp	[2720.00; 2720.00]
Inp	2720.00		NIST
Inp	2720.00		NIST
Tboil	640.41	K	Relay (1.0) Calculated Property
Tc	831.88	K	Relay (1.0) Calculated Property
Tfus	269.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[550.97; 1265.27]	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			4.51750e+01
Coefficient B			2.13128e+00
Coefficient C			-1.06126e-03
Coefficient D			1.50080e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	550.97	J/mol×K	273.00	Calculated Property
Cp,gas	672.99	J/mol×K	353.78	Calculated Property
Cp,gas	783.24	J/mol×K	434.56	Calculated Property
Cp,gas	882.20	J/mol×K	515.33	Calculated Property
Cp,gas	970.33	J/mol×K	596.11	Calculated Property
Cp,gas	1048.11	J/mol×K	676.89	Calculated Property
Cp,gas	1116.03	J/mol×K	757.67	Calculated Property
Cp,gas	1174.54	J/mol×K	838.44	Calculated Property
Cp,gas	1224.13	J/mol×K	919.22	Calculated Property
Cp,gas	1265.27	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, tridec-2-yn-1-yl 2-methylhex-3-yl 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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