Chemical Properties of Diglycolic acid, 2-acetylphenyl isobutyl ester

InChI

InChI=1S/C16H20O6/c1-11(2)8-21-15(18)9-20-10-16(19)22-14-7-5-4-6-13(14)12(3)17/h4-7,11H,8-10H2,1-3H3

InChI Key

QAUGPIHZWRDTDY-UHFFFAOYSA-N

Formula

C16H20O6

SMILES

CC(=O)c1ccccc1OC(=O)COCC(=O)OCC(C)C

Molecular Weight¹

308.33

• 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).
• 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°	38.85	kJ/mol	Joback Calculated Property
log10WS	-2.59		Relay (1.0) Calculated Property
logPoct/wat	2.010		Crippen Calculated Property
McVol	234.860	ml/mol	McGowan Calculated Property
Inp	[2538.00; 2538.00]
Inp	2538.00		NIST
Inp	2538.00		NIST
Tboil	626.91	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, 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	[338.89; 747.49]	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			5.07330e+01
Coefficient B			1.19056e+00
Coefficient C			-4.95060e-04
Coefficient D			1.26000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	338.89	J/mol×K	273.00	Calculated Property
Cp,gas	410.02	J/mol×K	353.78	Calculated Property
Cp,gas	474.71	J/mol×K	434.56	Calculated Property
Cp,gas	532.97	J/mol×K	515.33	Calculated Property
Cp,gas	584.79	J/mol×K	596.11	Calculated Property
Cp,gas	630.17	J/mol×K	676.89	Calculated Property
Cp,gas	669.14	J/mol×K	757.67	Calculated Property
Cp,gas	701.67	J/mol×K	838.44	Calculated Property
Cp,gas	727.79	J/mol×K	919.22	Calculated Property
Cp,gas	747.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008506; 0.0000820]	Pa×s	[450.84; 697.14]	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			-1.36898e+01
Coefficient B			2.98470e+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.			450.84
Temperature range, max.			697.14
η	0.0008506	Pa×s	450.84	Calculated Property
η	0.0005824	Pa×s	478.21	Calculated Property
η	0.0004154	Pa×s	505.57	Calculated Property
η	0.0003068	Pa×s	532.94	Calculated Property
η	0.0002334	Pa×s	560.30	Calculated Property
η	0.0001821	Pa×s	587.67	Calculated Property
η	0.0001453	Pa×s	615.04	Calculated Property
η	0.0001181	Pa×s	642.40	Calculated Property
η	0.0000977	Pa×s	669.77	Calculated Property
η	0.0000820	Pa×s	697.14	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 2-acetylphenyl 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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