Chemical Properties of Fumaric acid, 2,4,6-trichlorophenyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C13H8Cl3F3O4/c1-6(13(17,18)19)22-10(20)2-3-11(21)23-12-8(15)4-7(14)5-9(12)16/h2-6H,1H3/b3-2+

InChI Key

QICJDILZYKHBSN-NSCUHMNNSA-N

Formula

C13H8Cl3F3O4

SMILES

CC(OC(=O)C=CC(=O)Oc1c(Cl)cc(Cl)cc1Cl)C(F)(F)F

Molecular Weight¹

391.55

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-865.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-1131.49	kJ/mol	Joback Calculated Property
ΔfusH°	38.97	kJ/mol	Joback Calculated Property
ΔvapH°	76.08	kJ/mol	Joback Calculated Property
log10WS	-5.42		Crippen Calculated Property
logPoct/wat	4.602		Crippen Calculated Property
McVol	222.880	ml/mol	McGowan Calculated Property
Pc	1966.56	kPa	Joback Calculated Property
Inp	[1920.00; 1920.00]
Inp	1920.00		NIST
Inp	1920.00		NIST
Tboil	801.63	K	Joback Calculated Property
Tc	1018.08	K	Joback Calculated Property
Tfus	518.44	K	Joback Calculated Property
Vc	0.868	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[555.29; 597.44]	J/mol×K	[801.63; 1018.08]
Cp,gas	555.29	J/mol×K	801.63	Joback Calculated Property
Cp,gas	564.13	J/mol×K	837.70	Joback Calculated Property
Cp,gas	572.20	J/mol×K	873.78	Joback Calculated Property
Cp,gas	579.53	J/mol×K	909.85	Joback Calculated Property
Cp,gas	586.16	J/mol×K	945.93	Joback Calculated Property
Cp,gas	592.12	J/mol×K	982.00	Joback Calculated Property
Cp,gas	597.44	J/mol×K	1018.08	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,6-trichlorophenyl 1,1,1-trifluoroprop-2-yl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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