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

InChI

InChI=1S/C15H23F3O4/c1-10(8-14(3,4)5)9-21-12(19)6-7-13(20)22-11(2)15(16,17)18/h6-7,10-11H,8-9H2,1-5H3/b7-6+

InChI Key

SELFXULHXLTZEO-VOTSOKGWSA-N

Formula

C15H23F3O4

SMILES

CC(COC(=O)C=CC(=O)OC(C)C(F)(F)F)CC(C)(C)C

Molecular Weight¹

324.34

• 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°	-895.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1341.70	kJ/mol	Joback Calculated Property
ΔfusH°	27.75	kJ/mol	Joback Calculated Property
ΔvapH°	61.44	kJ/mol	Joback Calculated Property
log10WS	-3.97		Crippen Calculated Property
logPoct/wat	3.652		Crippen Calculated Property
McVol	238.100	ml/mol	McGowan Calculated Property
Pc	1485.00	kPa	Joback Calculated Property
Inp	[1534.00; 1534.00]
Inp	1534.00		NIST
Inp	1534.00		NIST
Tboil	689.81	K	Joback Calculated Property
Tc	871.60	K	Joback Calculated Property
Tfus	374.66	K	Joback Calculated Property
Vc	0.923	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[684.11; 762.68]	J/mol×K	[689.81; 871.60]
Cp,gas	684.11	J/mol×K	689.81	Joback Calculated Property
Cp,gas	699.28	J/mol×K	720.11	Joback Calculated Property
Cp,gas	713.57	J/mol×K	750.41	Joback Calculated Property
Cp,gas	727.01	J/mol×K	780.70	Joback Calculated Property
Cp,gas	739.65	J/mol×K	811.00	Joback Calculated Property
Cp,gas	751.52	J/mol×K	841.30	Joback Calculated Property
Cp,gas	762.68	J/mol×K	871.60	Joback Calculated Property

Similar Compounds

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

Sources

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

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