Chemical Properties of 3-Trifluoromethylbenzoic acid, 3-methylbut-2-enyl ester

InChI

InChI=1S/C13H13F3O2/c1-9(2)6-7-18-12(17)10-4-3-5-11(8-10)13(14,15)16/h3-6,8H,7H2,1-2H3

InChI Key

ZSJCOZKAUPZFTL-UHFFFAOYSA-N

Formula

C13H13F3O2

SMILES

CC(C)=CCOC(=O)c1cccc(C(F)(F)F)c1

Molecular Weight¹

258.24

• 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	0.5502		Relay (... Calculated Property
ΔfG°	-582.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-932.07	kJ/mol	Relay (... Calculated Property
ΔfusH°	26.58	kJ/mol	Joback Calculated Property
ΔvapH°	67.73	kJ/mol	Relay (... Calculated Property
IE	9.24	eV	Relay (... Calculated Property
log10WS	-4.50		Relay (... Calculated Property
logPoct/wat	3.828		Crippen Calculated Property
McVol	178.720	ml/mol	McGowan Calculated Property
Pc	2137.41	kPa	Joback Calculated Property
Inp	[1421.00; 1421.00]
Inp	1421.00		NIST
Inp	1421.00		NIST
Tboil	525.66	K	Relay (... Calculated Property
Tc	721.82	K	Relay (... Calculated Property
Tfus	305.52	K	Relay (... Calculated Property
Vc	0.641	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[450.07; 520.95]	J/mol×K	[603.41; 802.42]
Cp,gas	450.07	J/mol×K	603.41	Joback Calculated Property
Cp,gas	463.97	J/mol×K	636.58	Joback Calculated Property
Cp,gas	476.97	J/mol×K	669.75	Joback Calculated Property
Cp,gas	489.12	J/mol×K	702.92	Joback Calculated Property
Cp,gas	500.47	J/mol×K	736.09	Joback Calculated Property
Cp,gas	511.06	J/mol×K	769.25	Joback Calculated Property
Cp,gas	520.95	J/mol×K	802.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Trifluoromethylbenzoic acid, 3-methylbut-2-enyl ester.

Sources

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

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