Chemical Properties of 2,6-Difluoro-3-methylbenzoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester

InChI

InChI=1S/C12H7F9O2/c1-5-2-3-6(13)7(8(5)14)9(22)23-4-10(15,16)11(17,18)12(19,20)21/h2-3H,4H2,1H3

InChI Key

CXTFXSRUMLMKOH-UHFFFAOYSA-N

Formula

C12H7F9O2

SMILES

Cc1ccc(F)c(C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)c1F

Molecular Weight¹

354.17

• 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	0.6333		Relay (1.0) Calculated Property
ΔfG°	-1845.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-2113.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.97	kJ/mol	Joback Calculated Property
ΔvapH°	68.05	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-5.81		Relay (1.0) Calculated Property
logPoct/wat	4.263		Crippen Calculated Property
McVol	179.550	ml/mol	McGowan Calculated Property
Pc	1756.54	kPa	Joback Calculated Property
Inp	[1230.00; 1230.00]
Inp	1230.00		NIST
Inp	1230.00		NIST
Tboil	495.77	K	Relay (1.0) Calculated Property
Tc	656.01	K	Relay (1.0) Calculated Property
Tfus	266.71	K	Relay (1.0) Calculated Property
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[476.82; 533.87]	J/mol×K	[575.61; 741.42]
Cp,gas	476.82	J/mol×K	575.61	Joback Calculated Property
Cp,gas	488.03	J/mol×K	603.24	Joback Calculated Property
Cp,gas	498.51	J/mol×K	630.88	Joback Calculated Property
Cp,gas	508.30	J/mol×K	658.51	Joback Calculated Property
Cp,gas	517.44	J/mol×K	686.15	Joback Calculated Property
Cp,gas	525.95	J/mol×K	713.78	Joback Calculated Property
Cp,gas	533.87	J/mol×K	741.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,6-Difluoro-3-methylbenzoic acid, 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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