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

InChI

InChI=1S/C20H19F3O4/c1-2-3-6-11-26-19(24)13-7-4-5-8-14(13)20(25)27-12-15-16(21)9-10-17(22)18(15)23/h4-5,7-10H,2-3,6,11-12H2,1H3

InChI Key

GAMADHZVVQHAPT-UHFFFAOYSA-N

Formula

C20H19F3O4

SMILES

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

Molecular Weight¹

380.36

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9297		Relay (1.0) Calculated Property
ΔfH°gas	-1093.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.90	kJ/mol	Joback Calculated Property
ΔvapH°	100.47	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.39		Relay (1.0) Calculated Property
logPoct/wat	4.808		Crippen Calculated Property
McVol	265.330	ml/mol	McGowan Calculated Property
Pc	1503.48	kPa	Joback Calculated Property
Inp	[2420.00; 2420.00]
Inp	2420.00		NIST
Inp	2420.00		NIST
Tboil	650.07	K	Relay (1.0) Calculated Property
Tc	879.18	K	Relay (1.0) Calculated Property
Tfus	298.59	K	Relay (1.0) Calculated Property
Vc	0.982	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[799.91; 858.70]	J/mol×K	[880.67; 1090.49]
Cp,gas	799.91	J/mol×K	880.67	Joback Calculated Property
Cp,gas	812.49	J/mol×K	915.64	Joback Calculated Property
Cp,gas	823.93	J/mol×K	950.61	Joback Calculated Property
Cp,gas	834.25	J/mol×K	985.58	Joback Calculated Property
Cp,gas	843.47	J/mol×K	1020.55	Joback Calculated Property
Cp,gas	851.62	J/mol×K	1055.52	Joback Calculated Property
Cp,gas	858.70	J/mol×K	1090.49	Joback Calculated Property

Similar Compounds

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

Sources

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

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