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

InChI

InChI=1S/C21H21F3O4/c1-2-3-4-7-12-27-20(25)14-8-5-6-9-15(14)21(26)28-13-16-17(22)10-11-18(23)19(16)24/h5-6,8-11H,2-4,7,12-13H2,1H3

InChI Key

AHLBHDMOPCCZJX-UHFFFAOYSA-N

Formula

C21H21F3O4

SMILES

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

Molecular Weight¹

394.38

• 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°	-740.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1127.52	kJ/mol	Joback Calculated Property
ΔfusH°	51.49	kJ/mol	Joback Calculated Property
ΔvapH°	85.40	kJ/mol	Joback Calculated Property
log10WS	-7.15		Crippen Calculated Property
logPoct/wat	5.198		Crippen Calculated Property
McVol	279.420	ml/mol	McGowan Calculated Property
Pc	1397.50	kPa	Joback Calculated Property
Inp	[2520.00; 2520.00]
Inp	2520.00		NIST
Inp	2520.00		NIST
Tboil	903.55	K	Joback Calculated Property
Tc	1114.31	K	Joback Calculated Property
Tfus	575.44	K	Joback Calculated Property
Vc	1.097	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[857.56; 916.79]	J/mol×K	[903.55; 1114.31]
Cp,gas	857.56	J/mol×K	903.55	Joback Calculated Property
Cp,gas	870.32	J/mol×K	938.68	Joback Calculated Property
Cp,gas	881.90	J/mol×K	973.80	Joback Calculated Property
Cp,gas	892.31	J/mol×K	1008.93	Joback Calculated Property
Cp,gas	901.59	J/mol×K	1044.06	Joback Calculated Property
Cp,gas	909.74	J/mol×K	1079.18	Joback Calculated Property
Cp,gas	916.79	J/mol×K	1114.31	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.