Chemical Properties of Diglycolic acid, isobutyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C17H24O6/c1-12(2)9-21-16(18)10-20-11-17(19)23-15-8-6-5-7-14(15)22-13(3)4/h5-8,12-13H,9-11H2,1-4H3

InChI Key

BTIOTMSPINGVQU-UHFFFAOYSA-N

Formula

C17H24O6

SMILES

CC(C)COC(=O)COCC(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

324.37

• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	37.51	kJ/mol	Joback Calculated Property
log10WS	-2.95		Relay (1.0) Calculated Property
logPoct/wat	2.595		Crippen Calculated Property
McVol	253.250	ml/mol	McGowan Calculated Property
Inp	[2789.00; 2789.00]
Inp	2789.00		NIST
Inp	2789.00		NIST
Tboil	621.17	K	Relay (1.0) Calculated Property
Tfus	308.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[374.26; 829.10]	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			6.62830e+01
Coefficient B			1.25628e+00
Coefficient C			-4.60360e-04
Coefficient D			-3.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	374.26	J/mol×K	273.00	Calculated Property
Cp,gas	451.64	J/mol×K	353.78	Calculated Property
Cp,gas	522.56	J/mol×K	434.56	Calculated Property
Cp,gas	586.90	J/mol×K	515.33	Calculated Property
Cp,gas	644.57	J/mol×K	596.11	Calculated Property
Cp,gas	695.45	J/mol×K	676.89	Calculated Property
Cp,gas	739.45	J/mol×K	757.67	Calculated Property
Cp,gas	776.47	J/mol×K	838.44	Calculated Property
Cp,gas	806.38	J/mol×K	919.22	Calculated Property
Cp,gas	829.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008486; 0.0000528]	Pa×s	[419.41; 686.76]	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			-1.42071e+01
Coefficient B			2.99258e+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.			419.41
Temperature range, max.			686.76
η	0.0008486	Pa×s	419.41	Calculated Property
η	0.0005294	Pa×s	449.12	Calculated Property
η	0.0003501	Pa×s	478.82	Calculated Property
η	0.0002430	Pa×s	508.53	Calculated Property
η	0.0001756	Pa×s	538.23	Calculated Property
η	0.0001313	Pa×s	567.94	Calculated Property
η	0.0001011	Pa×s	597.65	Calculated Property
η	0.0000797	Pa×s	627.35	Calculated Property
η	0.0000643	Pa×s	657.06	Calculated Property
η	0.0000528	Pa×s	686.76	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, isobutyl 2-isopropoxyphenyl 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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