Chemical Properties of Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester

InChI

InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-29-25(27)19-16-20-26(28)30-22-24-18-14-13-17-23(24)2/h3-11,13-14,16-22H2,1-2H3

InChI Key

JFQGJLYZATXKLS-UHFFFAOYSA-N

Formula

C26H42O4

SMILES

CCCCCCCCCCC#CCOC(=O)CCCC(=O)OCC1=C(C)CCCC1

Molecular Weight¹

418.62

• 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).
• 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	-800.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.16	kJ/mol	Joback Calculated Property
ΔvapH°	121.94	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.36		Relay (1.0) Calculated Property
logPoct/wat	6.668		Crippen Calculated Property
McVol	368.320	ml/mol	McGowan Calculated Property
Pc	918.27	kPa	Joback Calculated Property
Inp	[3054.00; 3054.00]
Inp	3054.00		NIST
Inp	3054.00		NIST
Tboil	673.89	K	Relay (1.0) Calculated Property
Tc	879.45	K	Relay (1.0) Calculated Property
Tfus	305.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[531.06; 1256.82]	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			1.24640e+01
Coefficient B			2.18804e+00
Coefficient C			-1.09886e-03
Coefficient D			1.55180e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	531.06	J/mol×K	273.00	Calculated Property
Cp,gas	655.88	J/mol×K	353.78	Calculated Property
Cp,gas	768.52	J/mol×K	434.56	Calculated Property
Cp,gas	869.45	J/mol×K	515.33	Calculated Property
Cp,gas	959.17	J/mol×K	596.11	Calculated Property
Cp,gas	1038.18	J/mol×K	676.89	Calculated Property
Cp,gas	1106.95	J/mol×K	757.67	Calculated Property
Cp,gas	1165.99	J/mol×K	838.44	Calculated Property
Cp,gas	1215.79	J/mol×K	919.22	Calculated Property
Cp,gas	1256.82	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl 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.
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