Chemical Properties of Diglycolic acid, 2,5-dimethylphenyl pentyl ester

InChI

InChI=1S/C17H24O5/c1-4-5-6-9-21-16(18)11-20-12-17(19)22-15-10-13(2)7-8-14(15)3/h7-8,10H,4-6,9,11-12H2,1-3H3

InChI Key

XSJISICCBROPGT-UHFFFAOYSA-N

Formula

C17H24O5

SMILES

CCCCCOC(=O)COCC(=O)Oc1cc(C)ccc1C

Molecular Weight¹

308.37

• 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°	42.97	kJ/mol	Joback Calculated Property
log10WS	-3.69		Relay (1.0) Calculated Property
logPoct/wat	2.959		Crippen Calculated Property
McVol	247.380	ml/mol	McGowan Calculated Property
Inp	[2702.00; 2702.00]
Inp	2702.00		NIST
Inp	2702.00		NIST
Tboil	629.77	K	Relay (1.0) Calculated Property
Tfus	295.31	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	[362.04; 806.49]	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			5.84460e+01
Coefficient B			1.24816e+00
Coefficient C			-4.97920e-04
Coefficient D			-2.20000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	362.04	J/mol×K	273.00	Calculated Property
Cp,gas	437.60	J/mol×K	353.78	Calculated Property
Cp,gas	506.63	J/mol×K	434.56	Calculated Property
Cp,gas	569.13	J/mol×K	515.33	Calculated Property
Cp,gas	625.09	J/mol×K	596.11	Calculated Property
Cp,gas	674.49	J/mol×K	676.89	Calculated Property
Cp,gas	717.34	J/mol×K	757.67	Calculated Property
Cp,gas	753.63	J/mol×K	838.44	Calculated Property
Cp,gas	783.35	J/mol×K	919.22	Calculated Property
Cp,gas	806.49	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006961; 0.0000803]	Pa×s	[439.70; 672.42]	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			-1.35097e+01
Coefficient B			2.74359e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			439.70
Temperature range, max.			672.42
η	0.0006961	Pa×s	439.70	Calculated Property
η	0.0004922	Pa×s	465.56	Calculated Property
η	0.0003610	Pa×s	491.41	Calculated Property
η	0.0002731	Pa×s	517.27	Calculated Property
η	0.0002121	Pa×s	543.13	Calculated Property
η	0.0001686	Pa×s	568.99	Calculated Property
η	0.0001367	Pa×s	594.84	Calculated Property
η	0.0001128	Pa×s	620.70	Calculated Property
η	0.0000946	Pa×s	646.56	Calculated Property
η	0.0000803	Pa×s	672.42	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 2,5-dimethylphenyl pentyl 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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