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

InChI

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

InChI Key

NNNIGNNTFPLQCD-UHFFFAOYSA-N

Formula

C22H23F3O4

SMILES

CCCCCC(C)OC(=O)c1ccccc1C(=O)OCc1cc(F)c(F)cc1F

Molecular Weight¹

408.41

• 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	0.9645		Relay (1.0) Calculated Property
ΔfG°	-734.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-1162.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.55	kJ/mol	Joback Calculated Property
ΔvapH°	105.12	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-6.67		Relay (1.0) Calculated Property
logPoct/wat	5.586		Crippen Calculated Property
McVol	293.510	ml/mol	McGowan Calculated Property
Pc	1309.90	kPa	Joback Calculated Property
Inp	[2563.00; 2563.00]
Inp	2563.00		NIST
Inp	2563.00		NIST
Tboil	651.25	K	Relay (1.0) Calculated Property
Tc	883.10	K	Relay (1.0) Calculated Property
Tfus	293.11	K	Relay (1.0) Calculated Property
Vc	1.084	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[916.37; 975.69]	J/mol×K	[925.99; 1139.66]
Cp,gas	916.37	J/mol×K	925.99	Joback Calculated Property
Cp,gas	929.34	J/mol×K	961.60	Joback Calculated Property
Cp,gas	941.04	J/mol×K	997.21	Joback Calculated Property
Cp,gas	951.50	J/mol×K	1032.82	Joback Calculated Property
Cp,gas	960.75	J/mol×K	1068.44	Joback Calculated Property
Cp,gas	968.80	J/mol×K	1104.05	Joback Calculated Property
Cp,gas	975.69	J/mol×K	1139.66	Joback Calculated Property

Similar Compounds

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

Sources

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

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