Chemical Properties of Fumaric acid, 2,4,4-trimethylpentyl 2-fluorophenyl ester

InChI

InChI=1S/C18H23FO4/c1-13(11-18(2,3)4)12-22-16(20)9-10-17(21)23-15-8-6-5-7-14(15)19/h5-10,13H,11-12H2,1-4H3/b10-9+

InChI Key

PLUYXWWNOGFGMW-MDZDMXLPSA-N

Formula

C18H23FO4

SMILES

CC(COC(=O)C=CC(=O)Oc1ccccc1F)CC(C)(C)C

Molecular Weight¹

322.37

• 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°	-378.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-772.31	kJ/mol	Joback Calculated Property
ΔfusH°	33.95	kJ/mol	Joback Calculated Property
ΔvapH°	74.37	kJ/mol	Joback Calculated Property
log10WS	-4.54		Crippen Calculated Property
logPoct/wat	3.903		Crippen Calculated Property
McVol	253.070	ml/mol	McGowan Calculated Property
Pc	1594.89	kPa	Joback Calculated Property
Inp	[2111.00; 2111.00]
Inp	2111.00		NIST
Inp	2111.00		NIST
Tboil	795.24	K	Joback Calculated Property
Tc	1004.01	K	Joback Calculated Property
Tfus	458.81	K	Joback Calculated Property
Vc	0.965	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[745.46; 821.08]	J/mol×K	[795.24; 1004.01]
Cp,gas	745.46	J/mol×K	795.24	Joback Calculated Property
Cp,gas	760.54	J/mol×K	830.04	Joback Calculated Property
Cp,gas	774.56	J/mol×K	864.83	Joback Calculated Property
Cp,gas	787.57	J/mol×K	899.63	Joback Calculated Property
Cp,gas	799.63	J/mol×K	934.42	Joback Calculated Property
Cp,gas	810.78	J/mol×K	969.22	Joback Calculated Property
Cp,gas	821.08	J/mol×K	1004.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, 2,4,4-trimethylpentyl 2-fluorophenyl ester.

Sources

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

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