Chemical Properties of Fumaric acid, pentafluorophenyl undecyl ester

InChI

InChI=1S/C21H25F5O4/c1-2-3-4-5-6-7-8-9-10-13-29-14(27)11-12-15(28)30-21-19(25)17(23)16(22)18(24)20(21)26/h11-12H,2-10,13H2,1H3/b12-11+

InChI Key

FGACRZJSNKXPOP-VAWYXSNFSA-N

Formula

C21H25F5O4

SMILES

CCCCCCCCCCCOC(=O)C=CC(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

436.41

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1531.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	66.58	kJ/mol	Joback Calculated Property
ΔvapH°	107.22	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.36		Relay (1.0) Calculated Property
logPoct/wat	5.918		Crippen Calculated Property
McVol	302.420	ml/mol	McGowan Calculated Property
Pc	1013.59	kPa	Joback Calculated Property
Inp	[2229.00; 2229.00]
Inp	2229.00		NIST
Inp	2229.00		NIST
Tboil	607.68	K	Relay (1.0) Calculated Property
Tc	798.00	K	Relay (1.0) Calculated Property
Tfus	313.25	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[466.13; 990.00]	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			8.84800e+01
Coefficient B			1.59182e+00
Coefficient C			-7.91200e-04
Coefficient D			1.00900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	466.13	J/mol×K	273.00	Calculated Property
Cp,gas	557.07	J/mol×K	353.78	Calculated Property
Cp,gas	639.09	J/mol×K	434.56	Calculated Property
Cp,gas	712.49	J/mol×K	515.33	Calculated Property
Cp,gas	777.60	J/mol×K	596.11	Calculated Property
Cp,gas	834.75	J/mol×K	676.89	Calculated Property
Cp,gas	884.24	J/mol×K	757.67	Calculated Property
Cp,gas	926.40	J/mol×K	838.44	Calculated Property
Cp,gas	961.55	J/mol×K	919.22	Calculated Property
Cp,gas	990.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, pentafluorophenyl undecyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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