Chemical Properties of Phthalic acid, heptyl 2,4,5-trifluorobenzyl ester

InChI

InChI=1S/C22H23F3O4/c1-2-3-4-5-8-11-28-21(26)16-9-6-7-10-17(16)22(27)29-14-15-12-19(24)20(25)13-18(15)23/h6-7,9-10,12-13H,2-5,8,11,14H2,1H3

InChI Key

LNOWMPFZRWVKDL-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCCCOC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

408.41

• 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°	-731.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1148.16	kJ/mol	Joback Calculated Property
ΔfusH°	54.08	kJ/mol	Joback Calculated Property
ΔvapH°	87.63	kJ/mol	Joback Calculated Property
log10WS	-7.57		Crippen Calculated Property
logPoct/wat	5.588		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1302.35	kPa	Joback Calculated Property
Inp	[2763.00; 2763.00]
Inp	2763.00		NIST
Inp	2763.00		NIST
Tboil	926.43	K	Joback Calculated Property
Tc	1138.93	K	Joback Calculated Property
Tfus	586.71	K	Joback Calculated Property
Vc	1.153	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[915.88; 975.39]	J/mol×K	[926.43; 1138.93]
Cp,gas	915.88	J/mol×K	926.43	Joback Calculated Property
Cp,gas	928.82	J/mol×K	961.85	Joback Calculated Property
Cp,gas	940.51	J/mol×K	997.26	Joback Calculated Property
Cp,gas	950.99	J/mol×K	1032.68	Joback Calculated Property
Cp,gas	960.28	J/mol×K	1068.10	Joback Calculated Property
Cp,gas	968.41	J/mol×K	1103.52	Joback Calculated Property
Cp,gas	975.39	J/mol×K	1138.93	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, heptyl 2,4,5-trifluorobenzyl ester.

Sources

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

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