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

InChI

InChI=1S/C25H40F2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-25(28)23-22(26)19-18-21(2)24(23)27/h18-19H,3-17,20H2,1-2H3

InChI Key

TUIJKTFSLGICPS-UHFFFAOYSA-N

Formula

C25H40F2O2

SMILES

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

Molecular Weight¹

410.58

• 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	1.1295		Relay (1.0) Calculated Property
ΔfG°	-380.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-994.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	62.33	kJ/mol	Joback Calculated Property
ΔvapH°	119.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.14	eV	Relay (1.0) Calculated Property
log10WS	-8.59		Relay (1.0) Calculated Property
logPoct/wat	8.301		Crippen Calculated Property
McVol	350.330	ml/mol	McGowan Calculated Property
Pc	877.39	kPa	Joback Calculated Property
Inp	[2814.00; 2814.00]
Inp	2814.00		NIST
Inp	2814.00		NIST
Tboil	650.71	K	Relay (1.0) Calculated Property
Tc	854.77	K	Relay (1.0) Calculated Property
Tfus	314.64	K	Relay (1.0) Calculated Property
Vc	1.340	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1143.83; 1240.08]	J/mol×K	[887.85; 1086.98]
Cp,gas	1143.83	J/mol×K	887.85	Joback Calculated Property
Cp,gas	1162.82	J/mol×K	921.04	Joback Calculated Property
Cp,gas	1180.57	J/mol×K	954.23	Joback Calculated Property
Cp,gas	1197.14	J/mol×K	987.41	Joback Calculated Property
Cp,gas	1212.55	J/mol×K	1020.60	Joback Calculated Property
Cp,gas	1226.85	J/mol×K	1053.79	Joback Calculated Property
Cp,gas	1240.08	J/mol×K	1086.98	Joback Calculated Property

Similar Compounds

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

Sources

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

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