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

InChI

InChI=1S/C14H18F2O2/c1-9(2)5-4-8-18-14(17)12-11(15)7-6-10(3)13(12)16/h6-7,9H,4-5,8H2,1-3H3

InChI Key

KVYAEZHJDUTLNF-UHFFFAOYSA-N

Formula

C14H18F2O2

SMILES

Cc1ccc(F)c(C(=O)OCCCC(C)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	0.6760		Relay (1.0) Calculated Property
ΔfG°	-475.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-781.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.31	kJ/mol	Joback Calculated Property
ΔvapH°	72.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-5.17		Relay (1.0) Calculated Property
logPoct/wat	3.866		Crippen Calculated Property
McVol	195.340	ml/mol	McGowan Calculated Property
Pc	1870.79	kPa	Joback Calculated Property
Inp	[1642.00; 1642.00]
Inp	1642.00		NIST
Inp	1642.00		NIST
Tboil	553.27	K	Relay (1.0) Calculated Property
Tc	749.28	K	Relay (1.0) Calculated Property
Tfus	273.53	K	Relay (1.0) Calculated Property
Vc	0.721	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[509.62; 586.98]	J/mol×K	[635.73; 825.69]
Cp,gas	509.62	J/mol×K	635.73	Joback Calculated Property
Cp,gas	524.32	J/mol×K	667.39	Joback Calculated Property
Cp,gas	538.29	J/mol×K	699.05	Joback Calculated Property
Cp,gas	551.53	J/mol×K	730.71	Joback Calculated Property
Cp,gas	564.05	J/mol×K	762.37	Joback Calculated Property
Cp,gas	575.86	J/mol×K	794.03	Joback Calculated Property
Cp,gas	586.98	J/mol×K	825.69	Joback Calculated Property

Similar Compounds

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

Sources

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

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