Chemical Properties of Diglycolic acid, 2,6-dimethoxyphenyl isobutyl ester

InChI

InChI=1S/C16H22O7/c1-11(2)8-22-14(17)9-21-10-15(18)23-16-12(19-3)6-5-7-13(16)20-4/h5-7,11H,8-10H2,1-4H3

InChI Key

QFOSOBYGBXTBHA-UHFFFAOYSA-N

Formula

C16H22O7

SMILES

COc1cccc(OC)c1OC(=O)COCC(=O)OCC(C)C

Molecular Weight¹

326.34

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.24	kJ/mol	Joback Calculated Property
IE	8.11	eV	Relay (1.0) Calculated Property
logPoct/wat	1.825		Crippen Calculated Property
McVol	245.030	ml/mol	McGowan Calculated Property
Inp	[2801.00; 2801.00]
Inp	2801.00		NIST
Inp	2801.00		NIST
Tboil	638.09	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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, 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	[371.32; 792.43]	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			1.08673e+02
Coefficient B			1.03268e+00
Coefficient C			-2.24720e-04
Coefficient D			-1.24200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	371.32	J/mol×K	273.00	Calculated Property
Cp,gas	440.39	J/mol×K	353.78	Calculated Property
Cp,gas	504.80	J/mol×K	434.56	Calculated Property
Cp,gas	564.17	J/mol×K	515.33	Calculated Property
Cp,gas	618.10	J/mol×K	596.11	Calculated Property
Cp,gas	666.20	J/mol×K	676.89	Calculated Property
Cp,gas	708.08	J/mol×K	757.67	Calculated Property
Cp,gas	743.34	J/mol×K	838.44	Calculated Property
Cp,gas	771.59	J/mol×K	919.22	Calculated Property
Cp,gas	792.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004273; 0.0000497]	Pa×s	[457.89; 689.53]	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			-1.41600e+01
Coefficient B			2.93143e+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.			457.89
Temperature range, max.			689.53
η	0.0004273	Pa×s	457.89	Calculated Property
η	0.0003039	Pa×s	483.63	Calculated Property
η	0.0002238	Pa×s	509.36	Calculated Property
η	0.0001696	Pa×s	535.10	Calculated Property
η	0.0001319	Pa×s	560.84	Calculated Property
η	0.0001049	Pa×s	586.58	Calculated Property
η	0.0000850	Pa×s	612.31	Calculated Property
η	0.0000701	Pa×s	638.05	Calculated Property
η	0.0000587	Pa×s	663.79	Calculated Property
η	0.0000497	Pa×s	689.53	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 2,6-dimethoxyphenyl isobutyl 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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