Chemical Properties of Diglycolic acid, 4-chlorophenyl isohexyl ester

InChI

InChI=1S/C16H21ClO5/c1-12(2)4-3-9-21-15(18)10-20-11-16(19)22-14-7-5-13(17)6-8-14/h5-8,12H,3-4,9-11H2,1-2H3

InChI Key

UQXLZYZFNQECJY-UHFFFAOYSA-N

Formula

C16H21ClO5

SMILES

CC(C)CCCOC(=O)COCC(=O)Oc1ccc(Cl)cc1

Molecular Weight¹

328.79

• 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).
• IE : Ionization energy (eV).
• 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°	41.45	kJ/mol	Joback Calculated Property
IE	8.38	eV	Relay (1.0) Calculated Property
logPoct/wat	3.241		Crippen Calculated Property
McVol	245.530	ml/mol	McGowan Calculated Property
Inp	[2825.00; 2825.00]
Inp	2825.00		NIST
Inp	2825.00		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, 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	[351.37; 766.75]	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			5.62650e+01
Coefficient B			1.22534e+00
Coefficient C			-5.34160e-04
Coefficient D			1.93000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	351.37	J/mol×K	273.00	Calculated Property
Cp,gas	423.76	J/mol×K	353.78	Calculated Property
Cp,gas	489.46	J/mol×K	434.56	Calculated Property
Cp,gas	548.51	J/mol×K	515.33	Calculated Property
Cp,gas	600.98	J/mol×K	596.11	Calculated Property
Cp,gas	646.93	J/mol×K	676.89	Calculated Property
Cp,gas	686.42	J/mol×K	757.67	Calculated Property
Cp,gas	719.51	J/mol×K	838.44	Calculated Property
Cp,gas	746.27	J/mol×K	919.22	Calculated Property
Cp,gas	766.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008987; 0.0000739]	Pa×s	[430.83; 683.65]	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			-1.37686e+01
Coefficient B			2.90983e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			430.83
Temperature range, max.			683.65
η	0.0008987	Pa×s	430.83	Calculated Property
η	0.0005944	Pa×s	458.92	Calculated Property
η	0.0004123	Pa×s	487.01	Calculated Property
η	0.0002977	Pa×s	515.10	Calculated Property
η	0.0002223	Pa×s	543.19	Calculated Property
η	0.0001708	Pa×s	571.28	Calculated Property
η	0.0001345	Pa×s	599.38	Calculated Property
η	0.0001082	Pa×s	627.47	Calculated Property
η	0.0000887	Pa×s	655.56	Calculated Property
η	0.0000739	Pa×s	683.65	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 4-chlorophenyl 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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