Chemical Properties of Phthalic acid, butyl 2,3,6-trifluorobenzyl ester

InChI

InChI=1S/C19H17F3O4/c1-2-3-10-25-18(23)12-6-4-5-7-13(12)19(24)26-11-14-15(20)8-9-16(21)17(14)22/h4-9H,2-3,10-11H2,1H3

InChI Key

HNPHUIWFJJXUSI-UHFFFAOYSA-N

Formula

C19H17F3O4

SMILES

CCCCOC(=O)c1ccccc1C(=O)OCc1c(F)ccc(F)c1F

Molecular Weight¹

366.33

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8857		Relay (1.0) Calculated Property
ΔfG°	-756.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-1076.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.31	kJ/mol	Joback Calculated Property
ΔvapH°	98.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-6.04		Relay (1.0) Calculated Property
logPoct/wat	4.418		Crippen Calculated Property
McVol	251.240	ml/mol	McGowan Calculated Property
Pc	1621.98	kPa	Joback Calculated Property
Inp	[2319.00; 2319.00]
Inp	2319.00		NIST
Inp	2319.00		NIST
Tboil	642.44	K	Relay (1.0) Calculated Property
Tc	869.34	K	Relay (1.0) Calculated Property
Tfus	293.77	K	Relay (1.0) Calculated Property
Vc	0.930	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[743.00; 801.16]	J/mol×K	[857.79; 1067.43]
Cp,gas	743.00	J/mol×K	857.79	Joback Calculated Property
Cp,gas	755.37	J/mol×K	892.73	Joback Calculated Property
Cp,gas	766.64	J/mol×K	927.67	Joback Calculated Property
Cp,gas	776.85	J/mol×K	962.61	Joback Calculated Property
Cp,gas	785.99	J/mol×K	997.55	Joback Calculated Property
Cp,gas	794.09	J/mol×K	1032.49	Joback Calculated Property
Cp,gas	801.16	J/mol×K	1067.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, butyl 2,3,6-trifluorobenzyl ester.

Sources

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

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