Chemical Properties of Phthalic acid, butyl 2,2,3,3,4,4,4-heptafluorobutyl ester

InChI

InChI=1S/C16H15F7O4/c1-2-3-8-26-12(24)10-6-4-5-7-11(10)13(25)27-9-14(17,18)15(19,20)16(21,22)23/h4-7H,2-3,8-9H2,1H3

InChI Key

LAQIHCCHSQNFDR-UHFFFAOYSA-N

Formula

C16H15F7O4

SMILES

CCCCOC(=O)c1ccccc1C(=O)OCC(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

404.28

• 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	0.8389		Relay (1.0) Calculated Property
ΔfG°	-1636.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-2170.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.74	kJ/mol	Joback Calculated Property
ΔvapH°	79.10	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-6.01		Relay (1.0) Calculated Property
logPoct/wat	4.633		Crippen Calculated Property
McVol	239.810	ml/mol	McGowan Calculated Property
Pc	1474.75	kPa	Joback Calculated Property
Inp	[1794.00; 1794.00]
Inp	1794.00		NIST
Inp	1794.00		NIST
Tboil	571.82	K	Relay (1.0) Calculated Property
Tc	717.49	K	Relay (1.0) Calculated Property
Tfus	243.72	K	Relay (1.0) Calculated Property
Vc	0.890	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[709.56; 771.85]	J/mol×K	[734.92; 917.01]
Cp,gas	709.56	J/mol×K	734.92	Joback Calculated Property
Cp,gas	721.96	J/mol×K	765.27	Joback Calculated Property
Cp,gas	733.49	J/mol×K	795.62	Joback Calculated Property
Cp,gas	744.19	J/mol×K	825.97	Joback Calculated Property
Cp,gas	754.12	J/mol×K	856.31	Joback Calculated Property
Cp,gas	763.32	J/mol×K	886.66	Joback Calculated Property
Cp,gas	771.85	J/mol×K	917.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, butyl 2,2,3,3,4,4,4-heptafluorobutyl ester.

Sources

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

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