Chemical Properties of Diglycolic acid, isohexyl 3-methylpent-2-yl ester

InChI

InChI=1S/C16H30O5/c1-6-13(4)14(5)21-16(18)11-19-10-15(17)20-9-7-8-12(2)3/h12-14H,6-11H2,1-5H3

InChI Key

IRSWFJQPQMUMLQ-UHFFFAOYSA-N

Formula

C16H30O5

SMILES

CCC(C)C(C)OC(=O)COCC(=O)OCCCC(C)C

Molecular Weight¹

302.41

• 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).
• 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_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.55	kJ/mol	Joback Calculated Property
logPoct/wat	2.960		Crippen Calculated Property
McVol	257.050	ml/mol	McGowan Calculated Property
Inp	[2368.00; 2368.00]
Inp	2368.00		NIST
Inp	2368.00		NIST
Tboil	584.96	K	Relay (1.0) Calculated Property
Tc	751.85	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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, 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	[392.04; 881.12]	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			5.96160e+01
Coefficient B			1.36880e+00
Coefficient C			-5.56000e-04
Coefficient D			8.70000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	392.04	J/mol×K	273.00	Calculated Property
Cp,gas	474.66	J/mol×K	353.78	Calculated Property
Cp,gas	550.16	J/mol×K	434.56	Calculated Property
Cp,gas	618.54	J/mol×K	515.33	Calculated Property
Cp,gas	679.84	J/mol×K	596.11	Calculated Property
Cp,gas	734.09	J/mol×K	676.89	Calculated Property
Cp,gas	781.32	J/mol×K	757.67	Calculated Property
Cp,gas	821.54	J/mol×K	838.44	Calculated Property
Cp,gas	854.80	J/mol×K	919.22	Calculated Property
Cp,gas	881.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040650; 0.0000792]	Pa×s	[331.97; 616.70]	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			-1.40362e+01
Coefficient B			2.83199e+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.			331.97
Temperature range, max.			616.70
η	0.0040650	Pa×s	331.97	Calculated Property
η	0.0019351	Pa×s	363.61	Calculated Property
η	0.0010374	Pa×s	395.24	Calculated Property
η	0.0006100	Pa×s	426.88	Calculated Property
η	0.0003859	Pa×s	458.52	Calculated Property
η	0.0002591	Pa×s	490.16	Calculated Property
η	0.0001825	Pa×s	521.79	Calculated Property
η	0.0001338	Pa×s	553.43	Calculated Property
η	0.0001015	Pa×s	585.07	Calculated Property
η	0.0000792	Pa×s	616.70	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, isohexyl 3-methylpent-2-yl 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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