Chemical Properties of Diglycolic acid, butyl 3-chlorophenyl ester

InChI

InChI=1S/C14H17ClO5/c1-2-3-7-19-13(16)9-18-10-14(17)20-12-6-4-5-11(15)8-12/h4-6,8H,2-3,7,9-10H2,1H3

InChI Key

XNCYSPBKPSBEBZ-UHFFFAOYSA-N

Formula

C14H17ClO5

SMILES

CCCCOC(=O)COCC(=O)Oc1cccc(Cl)c1

Molecular Weight¹

300.74

• 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°	39.79	kJ/mol	Joback Calculated Property
IE	8.57	eV	Relay (1.0) Calculated Property
logPoct/wat	2.605		Crippen Calculated Property
McVol	217.350	ml/mol	McGowan Calculated Property
Inp	[2601.00; 2601.00]
Inp	2601.00		NIST
Inp	2601.00		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	[309.25; 663.02]	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			5.97650e+01
Coefficient B			1.02942e+00
Coefficient C			-4.22160e-04
Coefficient D			-4.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	309.25	J/mol×K	273.00	Calculated Property
Cp,gas	370.94	J/mol×K	353.78	Calculated Property
Cp,gas	427.06	J/mol×K	434.56	Calculated Property
Cp,gas	477.60	J/mol×K	515.33	Calculated Property
Cp,gas	522.55	J/mol×K	596.11	Calculated Property
Cp,gas	561.90	J/mol×K	676.89	Calculated Property
Cp,gas	595.64	J/mol×K	757.67	Calculated Property
Cp,gas	623.74	J/mol×K	838.44	Calculated Property
Cp,gas	646.21	J/mol×K	919.22	Calculated Property
Cp,gas	663.03	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009250; 0.0000999]	Pa×s	[423.29; 652.31]	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			-1.33258e+01
Coefficient B			2.68369e+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.			423.29
Temperature range, max.			652.31
η	0.0009250	Pa×s	423.29	Calculated Property
η	0.0006457	Pa×s	448.74	Calculated Property
η	0.0004684	Pa×s	474.18	Calculated Property
η	0.0003511	Pa×s	499.63	Calculated Property
η	0.0002706	Pa×s	525.08	Calculated Property
η	0.0002137	Pa×s	550.52	Calculated Property
η	0.0001723	Pa×s	575.97	Calculated Property
η	0.0001415	Pa×s	601.42	Calculated Property
η	0.0001180	Pa×s	626.86	Calculated Property
η	0.0000999	Pa×s	652.31	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, butyl 3-chlorophenyl 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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