Chemical Properties of Fumaric acid, 2-isopropoxyphenyl hept-2-yl ester

InChI

InChI=1S/C20H28O5/c1-5-6-7-10-16(4)24-19(21)13-14-20(22)25-18-12-9-8-11-17(18)23-15(2)3/h8-9,11-16H,5-7,10H2,1-4H3/b14-13+

InChI Key

KVHCXKYCRMNSSY-BUHFOSPRSA-N

Formula

C20H28O5

SMILES

CCCCCC(C)OC(=O)C=CC(=O)Oc1ccccc1OC(C)C

Molecular Weight¹

348.43

• 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°	44.29	kJ/mol	Joback Calculated Property
log10WS	-4.81		Relay (1.0) Calculated Property
logPoct/wat	4.447		Crippen Calculated Property
McVol	285.350	ml/mol	McGowan Calculated Property
Inp	[2318.00; 2318.00]
Inp	2318.00		NIST
Inp	2318.00		NIST
Tfus	306.57	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	[408.50; 934.79]	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			2.38740e+01
Coefficient B			1.62448e+00
Coefficient C			-8.18360e-04
Coefficient D			1.04800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	408.50	J/mol×K	273.00	Calculated Property
Cp,gas	500.79	J/mol×K	353.78	Calculated Property
Cp,gas	583.86	J/mol×K	434.56	Calculated Property
Cp,gas	658.03	J/mol×K	515.33	Calculated Property
Cp,gas	723.64	J/mol×K	596.11	Calculated Property
Cp,gas	781.01	J/mol×K	676.89	Calculated Property
Cp,gas	830.48	J/mol×K	757.67	Calculated Property
Cp,gas	872.38	J/mol×K	838.44	Calculated Property
Cp,gas	907.04	J/mol×K	919.22	Calculated Property
Cp,gas	934.79	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008372; 0.0000406]	Pa×s	[425.91; 724.41]	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			-1.44325e+01
Coefficient B			3.12921e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			425.91
Temperature range, max.			724.41
η	0.0008372	Pa×s	425.91	Calculated Property
η	0.0004924	Pa×s	459.08	Calculated Property
η	0.0003111	Pa×s	492.24	Calculated Property
η	0.0002082	Pa×s	525.41	Calculated Property
η	0.0001462	Pa×s	558.58	Calculated Property
η	0.0001068	Pa×s	591.74	Calculated Property
η	0.0000807	Pa×s	624.91	Calculated Property
η	0.0000627	Pa×s	658.08	Calculated Property
η	0.0000499	Pa×s	691.24	Calculated Property
η	0.0000406	Pa×s	724.41	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2-isopropoxyphenyl hept-2-yl 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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