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

• 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°	-748.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-1106.88	kJ/mol	Joback Calculated Property
ΔfusH°	48.90	kJ/mol	Joback Calculated Property
ΔvapH°	83.17	kJ/mol	Joback Calculated Property
log10WS	-6.74		Crippen 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	880.67	K	Joback Calculated Property
Tc	1090.49	K	Joback Calculated Property
Tfus	564.17	K	Joback Calculated Property
Vc	1.042	m3/kmol	Joback Calculated Property

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

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

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