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

InChI

InChI=1S/C12H14F2O2/c1-3-4-7-16-12(15)10-9(13)6-5-8(2)11(10)14/h5-6H,3-4,7H2,1-2H3

InChI Key

YDVFVNORRRMMNQ-UHFFFAOYSA-N

Formula

C12H14F2O2

SMILES

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

Molecular Weight¹

228.24

• 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	0.6325		Relay (1.0) Calculated Property
ΔfG°	-489.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-729.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.66	kJ/mol	Joback Calculated Property
ΔvapH°	68.10	kJ/mol	Relay (1.0) Calculated Property
IE	8.89	eV	Relay (1.0) Calculated Property
log10WS	-4.43		Relay (1.0) Calculated Property
logPoct/wat	3.230		Crippen Calculated Property
McVol	167.160	ml/mol	McGowan Calculated Property
Pc	2208.29	kPa	Joback Calculated Property
Inp	[1496.00; 1496.00]
Inp	1496.00		NIST
Inp	1496.00		NIST
Tboil	528.33	K	Relay (1.0) Calculated Property
Tc	725.74	K	Relay (1.0) Calculated Property
Tfus	252.79	K	Relay (1.0) Calculated Property
Vc	0.625	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[409.34; 478.84]	J/mol×K	[590.41; 781.18]
Cp,gas	409.34	J/mol×K	590.41	Joback Calculated Property
Cp,gas	422.45	J/mol×K	622.20	Joback Calculated Property
Cp,gas	434.95	J/mol×K	654.00	Joback Calculated Property
Cp,gas	446.83	J/mol×K	685.79	Joback Calculated Property
Cp,gas	458.10	J/mol×K	717.59	Joback Calculated Property
Cp,gas	468.77	J/mol×K	749.38	Joback Calculated Property
Cp,gas	478.84	J/mol×K	781.18	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.