Chemical Properties of Diglycolic acid, 4-chlorobenzyl isohexyl ester

InChI

InChI=1S/C17H23ClO5/c1-13(2)4-3-9-22-16(19)11-21-12-17(20)23-10-14-5-7-15(18)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3

InChI Key

JKTPPCJQHBFJMF-UHFFFAOYSA-N

Formula

C17H23ClO5

SMILES

CC(C)CCCOC(=O)COCC(=O)OCc1ccc(Cl)cc1

Molecular Weight¹

342.81

• 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°	44.04	kJ/mol	Joback Calculated Property
logPoct/wat	3.379		Crippen Calculated Property
McVol	259.620	ml/mol	McGowan Calculated Property
Inp	[3070.00; 3070.00]
Inp	3070.00		NIST
Inp	3070.00		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	[372.58; 818.34]	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			5.53560e+01
Coefficient B			1.32034e+00
Coefficient C			-5.88560e-04
Coefficient D			3.12000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	372.58	J/mol×K	273.00	Calculated Property
Cp,gas	450.18	J/mol×K	353.78	Calculated Property
Cp,gas	520.53	J/mol×K	434.56	Calculated Property
Cp,gas	583.74	J/mol×K	515.33	Calculated Property
Cp,gas	639.89	J/mol×K	596.11	Calculated Property
Cp,gas	689.09	J/mol×K	676.89	Calculated Property
Cp,gas	731.44	J/mol×K	757.67	Calculated Property
Cp,gas	767.03	J/mol×K	838.44	Calculated Property
Cp,gas	795.96	J/mol×K	919.22	Calculated Property
Cp,gas	818.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007999; 0.0000659]	Pa×s	[442.10; 698.90]	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			-1.39258e+01
Coefficient B			3.00399e+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.			442.10
Temperature range, max.			698.90
η	0.0007999	Pa×s	442.10	Calculated Property
η	0.0005298	Pa×s	470.63	Calculated Property
η	0.0003679	Pa×s	499.17	Calculated Property
η	0.0002657	Pa×s	527.70	Calculated Property
η	0.0001984	Pa×s	556.24	Calculated Property
η	0.0001524	Pa×s	584.77	Calculated Property
η	0.0001200	Pa×s	613.30	Calculated Property
η	0.0000965	Pa×s	641.84	Calculated Property
η	0.0000791	Pa×s	670.37	Calculated Property
η	0.0000659	Pa×s	698.90	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 4-chlorobenzyl 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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