Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, 4-tridecyl ester

InChI

InChI=1S/C21H30F4O2/c1-3-5-6-7-8-9-10-12-17(11-4-2)27-20(26)18-15-16(21(23,24)25)13-14-19(18)22/h13-15,17H,3-12H2,1-2H3

InChI Key

AFBDGTHVYRZGBA-UHFFFAOYSA-N

Formula

C21H30F4O2

SMILES

CCCCCCCCCC(CCC)OC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

390.46

• 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	0.9271		Relay (1.0) Calculated Property
ΔfG°	-793.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-1390.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.58	kJ/mol	Joback Calculated Property
ΔvapH°	95.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-7.34		Relay (1.0) Calculated Property
logPoct/wat	7.311		Crippen Calculated Property
McVol	297.510	ml/mol	McGowan Calculated Property
Pc	1082.06	kPa	Joback Calculated Property
Inp	[2073.00; 2073.00]
Inp	2073.00		NIST
Inp	2073.00		NIST
Tboil	606.55	K	Relay (1.0) Calculated Property
Tc	795.57	K	Relay (1.0) Calculated Property
Tfus	294.70	K	Relay (1.0) Calculated Property
Vc	1.111	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[916.79; 1004.26]	J/mol×K	[786.22; 969.32]
Cp,gas	916.79	J/mol×K	786.22	Joback Calculated Property
Cp,gas	933.69	J/mol×K	816.74	Joback Calculated Property
Cp,gas	949.60	J/mol×K	847.25	Joback Calculated Property
Cp,gas	964.57	J/mol×K	877.77	Joback Calculated Property
Cp,gas	978.65	J/mol×K	908.29	Joback Calculated Property
Cp,gas	991.86	J/mol×K	938.80	Joback Calculated Property
Cp,gas	1004.26	J/mol×K	969.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, 4-tridecyl 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.