Chemical Properties of Diglycolic acid, 4-chloro-2-methylphenyl hexyl ester

InChI

InChI=1S/C17H23ClO5/c1-3-4-5-6-9-22-16(19)11-21-12-17(20)23-15-8-7-14(18)10-13(15)2/h7-8,10H,3-6,9,11-12H2,1-2H3

InChI Key

DRQYRDFZIXIMAH-UHFFFAOYSA-N

Formula

C17H23ClO5

SMILES

CCCCCCOC(=O)COCC(=O)Oc1ccc(Cl)cc1C

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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	47.17	kJ/mol	Joback Calculated Property
log10WS	-4.59		Relay (1.0) Calculated Property
logPoct/wat	3.694		Crippen Calculated Property
McVol	259.620	ml/mol	McGowan Calculated Property
Inp	[2956.00; 2956.00]
Inp	2956.00		NIST
Inp	2956.00		NIST
Tboil	640.02	K	Relay (1.0) Calculated Property
Tfus	296.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[375.44; 814.76]	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			7.13370e+01
Coefficient B			1.25494e+00
Coefficient C			-5.18320e-04
Coefficient D			6.80000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	375.44	J/mol×K	273.00	Calculated Property
Cp,gas	450.74	J/mol×K	353.78	Calculated Property
Cp,gas	519.36	J/mol×K	434.56	Calculated Property
Cp,gas	581.33	J/mol×K	515.33	Calculated Property
Cp,gas	636.68	J/mol×K	596.11	Calculated Property
Cp,gas	685.42	J/mol×K	676.89	Calculated Property
Cp,gas	727.57	J/mol×K	757.67	Calculated Property
Cp,gas	763.17	J/mol×K	838.44	Calculated Property
Cp,gas	792.22	J/mol×K	919.22	Calculated Property
Cp,gas	814.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005582; 0.0000717]	Pa×s	[469.62; 701.61]	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			-1.36978e+01
Coefficient B			2.91491e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			469.62
Temperature range, max.			701.61
η	0.0005582	Pa×s	469.62	Calculated Property
η	0.0004041	Pa×s	495.40	Calculated Property
η	0.0003021	Pa×s	521.17	Calculated Property
η	0.0002321	Pa×s	546.95	Calculated Property
η	0.0001826	Pa×s	572.73	Calculated Property
η	0.0001466	Pa×s	598.51	Calculated Property
η	0.0001199	Pa×s	624.28	Calculated Property
η	0.0000997	Pa×s	650.06	Calculated Property
η	0.0000840	Pa×s	675.84	Calculated Property
η	0.0000717	Pa×s	701.61	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, 4-chloro-2-methylphenyl hexyl 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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