Chemical Properties of Diglycolic acid, isohexyl 2-methylphenyl ester

InChI

InChI=1S/C17H24O5/c1-13(2)7-6-10-21-16(18)11-20-12-17(19)22-15-9-5-4-8-14(15)3/h4-5,8-9,13H,6-7,10-12H2,1-3H3

InChI Key

BMYOWFHJWIWPQE-UHFFFAOYSA-N

Formula

C17H24O5

SMILES

Cc1ccccc1OC(=O)COCC(=O)OCCCC(C)C

Molecular Weight¹

308.37

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	39.84	kJ/mol	Joback Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	2.896		Crippen Calculated Property
McVol	247.380	ml/mol	McGowan Calculated Property
Inp	[2847.00; 2847.00]
Inp	2847.00		NIST
Inp	2847.00		NIST
Tboil	625.75	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[359.17; 810.07]	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			4.24650e+01
Coefficient B			1.31356e+00
Coefficient C			-5.68160e-04
Coefficient D			2.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.17	J/mol×K	273.00	Calculated Property
Cp,gas	437.05	J/mol×K	353.78	Calculated Property
Cp,gas	507.81	J/mol×K	434.56	Calculated Property
Cp,gas	571.54	J/mol×K	515.33	Calculated Property
Cp,gas	628.30	J/mol×K	596.11	Calculated Property
Cp,gas	678.17	J/mol×K	676.89	Calculated Property
Cp,gas	721.20	J/mol×K	757.67	Calculated Property
Cp,gas	757.49	J/mol×K	838.44	Calculated Property
Cp,gas	787.08	J/mol×K	919.22	Calculated Property
Cp,gas	810.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010434; 0.0000742]	Pa×s	[412.18; 669.83]	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			-1.37377e+01
Coefficient B			2.83267e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			412.18
Temperature range, max.			669.83
η	0.0010434	Pa×s	412.18	Calculated Property
η	0.0006678	Pa×s	440.81	Calculated Property
η	0.0004513	Pa×s	469.44	Calculated Property
η	0.0003190	Pa×s	498.06	Calculated Property
η	0.0002342	Pa×s	526.69	Calculated Property
η	0.0001775	Pa×s	555.32	Calculated Property
η	0.0001382	Pa×s	583.95	Calculated Property
η	0.0001102	Pa×s	612.57	Calculated Property
η	0.0000896	Pa×s	641.20	Calculated Property
η	0.0000742	Pa×s	669.83	Calculated Property

Similar Compounds

Find more compounds similar to Diglycolic acid, isohexyl 2-methylphenyl 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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