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

InChI

InChI=1S/C14H18F2O2/c1-3-4-5-6-9-18-14(17)12-11(15)8-7-10(2)13(12)16/h7-8H,3-6,9H2,1-2H3

InChI Key

WJOFANTVFUDTHO-UHFFFAOYSA-N

Formula

C14H18F2O2

SMILES

CCCCCCOC(=O)c1c(F)ccc(C)c1F

Molecular Weight¹

256.29

• 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	0.7181		Relay (1.0) Calculated Property
ΔfG°	-473.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-767.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.84	kJ/mol	Joback Calculated Property
ΔvapH°	74.65	kJ/mol	Relay (1.0) Calculated Property
IE	8.87	eV	Relay (1.0) Calculated Property
log10WS	-5.35		Relay (1.0) Calculated Property
logPoct/wat	4.010		Crippen Calculated Property
McVol	195.340	ml/mol	McGowan Calculated Property
Pc	1857.91	kPa	Joback Calculated Property
Inp	[1698.00; 1698.00]
Inp	1698.00		NIST
Inp	1698.00		NIST
Tboil	555.62	K	Relay (1.0) Calculated Property
Tc	753.04	K	Relay (1.0) Calculated Property
Tfus	265.56	K	Relay (1.0) Calculated Property
Vc	0.734	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[509.17; 585.30]	J/mol×K	[636.17; 822.94]
Cp,gas	509.17	J/mol×K	636.17	Joback Calculated Property
Cp,gas	523.59	J/mol×K	667.30	Joback Calculated Property
Cp,gas	537.30	J/mol×K	698.43	Joback Calculated Property
Cp,gas	550.32	J/mol×K	729.56	Joback Calculated Property
Cp,gas	562.65	J/mol×K	760.69	Joback Calculated Property
Cp,gas	574.31	J/mol×K	791.82	Joback Calculated Property
Cp,gas	585.30	J/mol×K	822.94	Joback Calculated Property

Similar Compounds

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

Sources

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

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