Chemical Properties of Fumaric acid, isohexyl 4-phenoxybenzyl ester

InChI

InChI=1S/C23H26O5/c1-18(2)7-6-16-26-22(24)14-15-23(25)27-17-19-10-12-21(13-11-19)28-20-8-4-3-5-9-20/h3-5,8-15,18H,6-7,16-17H2,1-2H3/b15-14+

InChI Key

GNFCZMQYLXYVTP-CCEZHUSRSA-N

Formula

C23H26O5

SMILES

CC(C)CCCOC(=O)C=CC(=O)OCc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

382.45

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	49.62	kJ/mol	Joback Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	5.058		Crippen Calculated Property
McVol	303.860	ml/mol	McGowan Calculated Property
Inp	[2867.00; 2867.00]
Inp	2867.00		NIST
Inp	2867.00		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 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	[415.20; 970.50]	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			-1.10760e+01
Coefficient B			1.82464e+00
Coefficient C			-1.00956e-03
Coefficient D			1.66500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	415.20	J/mol×K	273.00	Calculated Property
Cp,gas	515.46	J/mol×K	353.78	Calculated Property
Cp,gas	604.85	J/mol×K	434.56	Calculated Property
Cp,gas	683.90	J/mol×K	515.33	Calculated Property
Cp,gas	753.14	J/mol×K	596.11	Calculated Property
Cp,gas	813.08	J/mol×K	676.89	Calculated Property
Cp,gas	864.26	J/mol×K	757.67	Calculated Property
Cp,gas	907.21	J/mol×K	838.44	Calculated Property
Cp,gas	942.45	J/mol×K	919.22	Calculated Property
Cp,gas	970.50	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0003755; 0.0000288]	Pa×s	[501.14; 805.48]	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			-1.46864e+01
Coefficient B			3.40729e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			501.14
Temperature range, max.			805.48
η	0.0003755	Pa×s	501.14	Calculated Property
η	0.0002443	Pa×s	534.96	Calculated Property
η	0.0001673	Pa×s	568.77	Calculated Property
η	0.0001195	Pa×s	602.59	Calculated Property
η	0.0000885	Pa×s	636.40	Calculated Property
η	0.0000676	Pa×s	670.22	Calculated Property
η	0.0000529	Pa×s	704.03	Calculated Property
η	0.0000424	Pa×s	737.85	Calculated Property
η	0.0000346	Pa×s	771.66	Calculated Property
η	0.0000288	Pa×s	805.48	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, isohexyl 4-phenoxybenzyl 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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