Chemical Properties of Diglycolic acid, isohexyl oct-4-yl ester

InChI

InChI=1S/C18H34O5/c1-5-7-11-16(9-6-2)23-18(20)14-21-13-17(19)22-12-8-10-15(3)4/h15-16H,5-14H2,1-4H3

InChI Key

FXRLYVDCESVQQD-UHFFFAOYSA-N

Formula

C18H34O5

SMILES

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

Molecular Weight¹

330.46

• 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°	45.26	kJ/mol	Joback Calculated Property
logPoct/wat	3.885		Crippen Calculated Property
McVol	285.230	ml/mol	McGowan Calculated Property
Inp	[2533.00; 2533.00]
Inp	2533.00		NIST
Inp	2533.00		NIST
Tboil	606.29	K	Relay (1.0) Calculated Property
Tc	770.16	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	[434.78; 983.76]	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			5.94800e+01
Coefficient B			1.55288e+00
Coefficient C			-6.61600e-04
Coefficient D			3.30000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	434.78	J/mol×K	273.00	Calculated Property
Cp,gas	527.51	J/mol×K	353.78	Calculated Property
Cp,gas	612.07	J/mol×K	434.56	Calculated Property
Cp,gas	688.55	J/mol×K	515.33	Calculated Property
Cp,gas	757.06	J/mol×K	596.11	Calculated Property
Cp,gas	817.71	J/mol×K	676.89	Calculated Property
Cp,gas	870.60	J/mol×K	757.67	Calculated Property
Cp,gas	915.84	J/mol×K	838.44	Calculated Property
Cp,gas	953.52	J/mol×K	919.22	Calculated Property
Cp,gas	983.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021549; 0.0000667]	Pa×s	[369.51; 648.87]	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			-1.42115e+01
Coefficient B			2.98249e+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.			369.51
Temperature range, max.			648.87
η	0.0021549	Pa×s	369.51	Calculated Property
η	0.0011529	Pa×s	400.55	Calculated Property
η	0.0006748	Pa×s	431.59	Calculated Property
η	0.0004245	Pa×s	462.63	Calculated Property
η	0.0002830	Pa×s	493.67	Calculated Property
η	0.0001980	Pa×s	524.71	Calculated Property
η	0.0001441	Pa×s	555.75	Calculated Property
η	0.0001085	Pa×s	586.79	Calculated Property
η	0.0000840	Pa×s	617.83	Calculated Property
η	0.0000667	Pa×s	648.87	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, isohexyl oct-4-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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