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

InChI

InChI=1S/C18H26O5/c1-13(2)6-5-9-22-17(19)11-21-12-18(20)23-16-10-14(3)7-8-15(16)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3

InChI Key

NKGTXEPZAXTTLA-UHFFFAOYSA-N

Formula

C18H26O5

SMILES

Cc1ccc(C)c(OC(=O)COCC(=O)OCCCC(C)C)c1

Molecular Weight¹

322.40

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.04	kJ/mol	Joback Calculated Property
logPoct/wat	3.205		Crippen Calculated Property
McVol	261.470	ml/mol	McGowan Calculated Property
Inp	[2780.00; 2780.00]
Inp	2780.00		NIST
Inp	2780.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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, 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	[382.94; 858.62]	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			5.58550e+01
Coefficient B			1.34908e+00
Coefficient C			-5.55520e-04
Coefficient D			9.20000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.94	J/mol×K	273.00	Calculated Property
Cp,gas	464.01	J/mol×K	353.78	Calculated Property
Cp,gas	537.96	J/mol×K	434.56	Calculated Property
Cp,gas	604.81	J/mol×K	515.33	Calculated Property
Cp,gas	664.60	J/mol×K	596.11	Calculated Property
Cp,gas	717.36	J/mol×K	676.89	Calculated Property
Cp,gas	763.11	J/mol×K	757.67	Calculated Property
Cp,gas	801.88	J/mol×K	838.44	Calculated Property
Cp,gas	833.71	J/mol×K	919.22	Calculated Property
Cp,gas	858.62	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007448; 0.0000659]	Pa×s	[435.97; 689.34]	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			-1.37982e+01
Coefficient B			2.87557e+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.			435.97
Temperature range, max.			689.34
η	0.0007448	Pa×s	435.97	Calculated Property
η	0.0004992	Pa×s	464.12	Calculated Property
η	0.0003503	Pa×s	492.27	Calculated Property
η	0.0002554	Pa×s	520.43	Calculated Property
η	0.0001923	Pa×s	548.58	Calculated Property
η	0.0001489	Pa×s	576.73	Calculated Property
η	0.0001181	Pa×s	604.88	Calculated Property
η	0.0000956	Pa×s	633.04	Calculated Property
η	0.0000788	Pa×s	661.19	Calculated Property
η	0.0000659	Pa×s	689.34	Calculated Property

Similar Compounds

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