Chemical Properties of Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester

InChI

InChI=1S/C21H36O4/c1-4-6-11-18(5-2)15-24-20(22)13-9-14-21(23)25-16-19-12-8-7-10-17(19)3/h18H,4-16H2,1-3H3

InChI Key

MDLWGYAKHFTHRA-UHFFFAOYSA-N

Formula

C21H36O4

SMILES

CCCCC(CC)COC(=O)CCCC(=O)OCC1=C(C)CCCC1

Molecular Weight¹

352.51

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	46.57	kJ/mol	Joback Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	5.350		Crippen Calculated Property
McVol	306.470	ml/mol	McGowan Calculated Property
Pc	1132.15	kPa	Joback Calculated Property
Inp	[2419.00; 2419.00]
Inp	2419.00		NIST
Inp	2419.00		NIST
Tboil	644.64	K	Relay (1.0) Calculated Property
Tfus	256.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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	[441.57; 1060.53]	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			-2.23100e+00
Coefficient B			1.86876e+00
Coefficient C			-9.22200e-04
Coefficient D			1.16200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	441.57	J/mol×K	273.00	Calculated Property
Cp,gas	548.62	J/mol×K	353.78	Calculated Property
Cp,gas	645.24	J/mol×K	434.56	Calculated Property
Cp,gas	731.80	J/mol×K	515.33	Calculated Property
Cp,gas	808.67	J/mol×K	596.11	Calculated Property
Cp,gas	876.22	J/mol×K	676.89	Calculated Property
Cp,gas	934.81	J/mol×K	757.67	Calculated Property
Cp,gas	984.81	J/mol×K	838.44	Calculated Property
Cp,gas	1026.60	J/mol×K	919.22	Calculated Property
Cp,gas	1060.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010758; 0.0000538]	Pa×s	[433.51; 717.75]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.43979e+01
Coefficient B			3.27874e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			433.51
Temperature range, max.			717.75
η	0.0010758	Pa×s	433.51	Calculated Property
η	0.0006437	Pa×s	465.09	Calculated Property
η	0.0004112	Pa×s	496.68	Calculated Property
η	0.0002771	Pa×s	528.26	Calculated Property
η	0.0001952	Pa×s	559.84	Calculated Property
η	0.0001428	Pa×s	591.42	Calculated Property
η	0.0001078	Pa×s	623.01	Calculated Property
η	0.0000836	Pa×s	654.59	Calculated Property
η	0.0000664	Pa×s	686.17	Calculated Property
η	0.0000538	Pa×s	717.75	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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