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

InChI

InChI=1S/C17H23ClO5/c1-12(2)5-4-8-22-16(19)10-21-11-17(20)23-15-7-6-14(18)9-13(15)3/h6-7,9,12H,4-5,8,10-11H2,1-3H3

InChI Key

YFUGMMPEEARKTC-UHFFFAOYSA-N

Formula

C17H23ClO5

SMILES

Cc1cc(Cl)ccc1OC(=O)COCC(=O)OCCCC(C)C

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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	43.65	kJ/mol	Joback Calculated Property
log10WS	-4.42		Relay (1.0) Calculated Property
logPoct/wat	3.550		Crippen Calculated Property
McVol	259.620	ml/mol	McGowan Calculated Property
Inp	[2906.00; 2906.00]
Inp	2906.00		NIST
Inp	2906.00		NIST
Tfus	304.46	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[375.13; 815.30]	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			6.96550e+01
Coefficient B			1.26086e+00
Coefficient C			-5.21520e-04
Coefficient D			6.30000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	375.13	J/mol×K	273.00	Calculated Property
Cp,gas	450.73	J/mol×K	353.78	Calculated Property
Cp,gas	519.60	J/mol×K	434.56	Calculated Property
Cp,gas	581.78	J/mol×K	515.33	Calculated Property
Cp,gas	637.28	J/mol×K	596.11	Calculated Property
Cp,gas	686.12	J/mol×K	676.89	Calculated Property
Cp,gas	728.32	J/mol×K	757.67	Calculated Property
Cp,gas	763.91	J/mol×K	838.44	Calculated Property
Cp,gas	792.89	J/mol×K	919.22	Calculated Property
Cp,gas	815.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006511; 0.0000656]	Pa×s	[454.62; 702.96]	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			-1.38318e+01
Coefficient B			2.95273e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			454.62
Temperature range, max.			702.96
η	0.0006511	Pa×s	454.62	Calculated Property
η	0.0004490	Pa×s	482.21	Calculated Property
η	0.0003223	Pa×s	509.81	Calculated Property
η	0.0002394	Pa×s	537.40	Calculated Property
η	0.0001831	Pa×s	564.99	Calculated Property
η	0.0001435	Pa×s	592.59	Calculated Property
η	0.0001150	Pa×s	620.18	Calculated Property
η	0.0000939	Pa×s	647.77	Calculated Property
η	0.0000779	Pa×s	675.36	Calculated Property
η	0.0000656	Pa×s	702.96	Calculated Property

Similar Compounds

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.