Chemical Properties of Glutaric acid, cyclohexylmethyl 3-octyl ester

InChI

InChI=1S/C20H36O4/c1-3-5-7-13-18(4-2)24-20(22)15-10-14-19(21)23-16-17-11-8-6-9-12-17/h17-18H,3-16H2,1-2H3

InChI Key

KGUCTPRTUGTPSF-UHFFFAOYSA-N

Formula

C20H36O4

SMILES

CCCCCC(CC)OC(=O)CCCC(=O)OCC1CCCCC1

Molecular Weight¹

340.50

• 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).
• 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_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
ΔfusH°	44.61	kJ/mol	Joback Calculated Property
ΔvapH°	96.20	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	5.182		Crippen Calculated Property
McVol	296.680	ml/mol	McGowan Calculated Property
Inp	[2295.00; 2295.00]
Inp	2295.00		NIST
Inp	2295.00		NIST
Tc	823.81	K	Relay (1.0) Calculated Property
Tfus	252.13	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[424.00; 1052.98]	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			-3.17610e+01
Coefficient B			1.92224e+00
Coefficient C			-9.59200e-04
Coefficient D			1.21700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	424.00	J/mol×K	273.00	Calculated Property
Cp,gas	533.62	J/mol×K	353.78	Calculated Property
Cp,gas	632.41	J/mol×K	434.56	Calculated Property
Cp,gas	720.76	J/mol×K	515.33	Calculated Property
Cp,gas	799.04	J/mol×K	596.11	Calculated Property
Cp,gas	867.64	J/mol×K	676.89	Calculated Property
Cp,gas	926.95	J/mol×K	757.67	Calculated Property
Cp,gas	977.36	J/mol×K	838.44	Calculated Property
Cp,gas	1019.24	J/mol×K	919.22	Calculated Property
Cp,gas	1052.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022637; 0.0000721]	Pa×s	[392.20; 689.49]	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			-1.40846e+01
Coefficient B			3.13517e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			392.20
Temperature range, max.			689.49
η	0.0022637	Pa×s	392.20	Calculated Property
η	0.0012166	Pa×s	425.23	Calculated Property
η	0.0007150	Pa×s	458.26	Calculated Property
η	0.0004514	Pa×s	491.30	Calculated Property
η	0.0003020	Pa×s	524.33	Calculated Property
η	0.0002119	Pa×s	557.36	Calculated Property
η	0.0001547	Pa×s	590.39	Calculated Property
η	0.0001167	Pa×s	623.42	Calculated Property
η	0.0000906	Pa×s	656.45	Calculated Property
η	0.0000721	Pa×s	689.49	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, cyclohexylmethyl 3-octyl 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

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