Chemical Properties of 2,5-Di(trifluoromethyl)benzoic acid, dodecyl ester

InChI

InChI=1S/C21H28F6O2/c1-2-3-4-5-6-7-8-9-10-11-14-29-19(28)17-15-16(20(22,23)24)12-13-18(17)21(25,26)27/h12-13,15H,2-11,14H2,1H3

InChI Key

AYZAWZDTNFCYQN-UHFFFAOYSA-N

Formula

C21H28F6O2

SMILES

CCCCCCCCCCCCOC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F

Molecular Weight¹

426.44

• 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	0.9961		Relay (1.0) Calculated Property
ΔfG°	-1178.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-1792.84	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.85	kJ/mol	Joback Calculated Property
ΔvapH°	95.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.54	eV	Relay (1.0) Calculated Property
log10WS	-8.06		Relay (1.0) Calculated Property
logPoct/wat	7.802		Crippen Calculated Property
McVol	301.050	ml/mol	McGowan Calculated Property
Pc	1027.94	kPa	Joback Calculated Property
Inp	[2031.00; 2031.00]
Inp	2031.00		NIST
Inp	2031.00		NIST
Tboil	607.08	K	Relay (1.0) Calculated Property
Tc	805.42	K	Relay (1.0) Calculated Property
Tfus	325.05	K	Relay (1.0) Calculated Property
Vc	1.157	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[932.77; 1016.56]	J/mol×K	[781.97; 961.34]
Cp,gas	932.77	J/mol×K	781.97	Joback Calculated Property
Cp,gas	948.93	J/mol×K	811.86	Joback Calculated Property
Cp,gas	964.13	J/mol×K	841.76	Joback Calculated Property
Cp,gas	978.45	J/mol×K	871.65	Joback Calculated Property
Cp,gas	991.92	J/mol×K	901.55	Joback Calculated Property
Cp,gas	1004.61	J/mol×K	931.44	Joback Calculated Property
Cp,gas	1016.56	J/mol×K	961.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Di(trifluoromethyl)benzoic acid, dodecyl ester.

Sources

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

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