Chemical Properties of Glutaric acid, 3-methylbut-2-yl 3-phenoxybenzyl ester

InChI

InChI=1S/C23H28O5/c1-17(2)18(3)27-23(25)14-8-13-22(24)26-16-19-9-7-12-21(15-19)28-20-10-5-4-6-11-20/h4-7,9-12,15,17-18H,8,13-14,16H2,1-3H3

InChI Key

PXSCXNJMPNKGLR-UHFFFAOYSA-N

Formula

C23H28O5

SMILES

CC(C)C(C)OC(=O)CCCC(=O)OCc1cccc(Oc2ccccc2)c1

Molecular Weight¹

384.47

• 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).
• IE : Ionization energy (eV).
• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	45.90	kJ/mol	Joback Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-5.11		Relay (1.0) Calculated Property
logPoct/wat	5.280		Crippen Calculated Property
McVol	308.160	ml/mol	McGowan Calculated Property
Inp	[2827.00; 2827.00]
Inp	2827.00		NIST
Inp	2827.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[428.89; 1001.62]	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			1.42400e+00
Coefficient B			1.81056e+00
Coefficient C			-9.28960e-04
Coefficient D			1.18600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	428.89	J/mol×K	273.00	Calculated Property
Cp,gas	530.94	J/mol×K	353.78	Calculated Property
Cp,gas	622.52	J/mol×K	434.56	Calculated Property
Cp,gas	703.99	J/mol×K	515.33	Calculated Property
Cp,gas	775.74	J/mol×K	596.11	Calculated Property
Cp,gas	838.12	J/mol×K	676.89	Calculated Property
Cp,gas	891.53	J/mol×K	757.67	Calculated Property
Cp,gas	936.33	J/mol×K	838.44	Calculated Property
Cp,gas	972.91	J/mol×K	919.22	Calculated Property
Cp,gas	1001.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004678; 0.0000306]	Pa×s	[491.22; 800.50]	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			-1.47291e+01
Coefficient B			3.46887e+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.			491.22
Temperature range, max.			800.50
η	0.0004678	Pa×s	491.22	Calculated Property
η	0.0002948	Pa×s	525.58	Calculated Property
η	0.0001966	Pa×s	559.95	Calculated Property
η	0.0001374	Pa×s	594.31	Calculated Property
η	0.0000999	Pa×s	628.68	Calculated Property
η	0.0000750	Pa×s	663.04	Calculated Property
η	0.0000580	Pa×s	697.41	Calculated Property
η	0.0000459	Pa×s	731.77	Calculated Property
η	0.0000371	Pa×s	766.14	Calculated Property
η	0.0000306	Pa×s	800.50	Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 3-methylbut-2-yl 3-phenoxybenzyl 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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