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

InChI

InChI=1S/C19H28F2O2/c1-3-4-5-6-7-8-9-10-11-14-23-19(22)17-16(20)13-12-15(2)18(17)21/h12-13H,3-11,14H2,1-2H3

InChI Key

KPKUYQIHBFLCNN-UHFFFAOYSA-N

Formula

C19H28F2O2

SMILES

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

Molecular Weight¹

326.42

• 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).
• 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
ΔfG°	-430.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-870.39	kJ/mol	Joback Calculated Property
ΔfusH°	46.79	kJ/mol	Joback Calculated Property
ΔvapH°	69.67	kJ/mol	Joback Calculated Property
log10WS	-7.04		Crippen Calculated Property
logPoct/wat	5.961		Crippen Calculated Property
McVol	265.790	ml/mol	McGowan Calculated Property
Pc	1275.51	kPa	Joback Calculated Property
Inp	[2198.00; 2198.00]
Inp	2198.00		NIST
Inp	2198.00		NIST
Tboil	750.57	K	Joback Calculated Property
Tc	933.95	K	Joback Calculated Property
Tfus	441.21	K	Joback Calculated Property
Vc	1.052	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[782.62; 869.51]	J/mol×K	[750.57; 933.95]
Cp,gas	782.62	J/mol×K	750.57	Joback Calculated Property
Cp,gas	799.27	J/mol×K	781.13	Joback Calculated Property
Cp,gas	815.03	J/mol×K	811.70	Joback Calculated Property
Cp,gas	829.91	J/mol×K	842.26	Joback Calculated Property
Cp,gas	843.94	J/mol×K	872.82	Joback Calculated Property
Cp,gas	857.13	J/mol×K	903.39	Joback Calculated Property
Cp,gas	869.51	J/mol×K	933.95	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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