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

• 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°	-582.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-821.04	kJ/mol	Joback Calculated Property
ΔfusH°	26.58	kJ/mol	Joback Calculated Property
ΔvapH°	52.92	kJ/mol	Joback Calculated Property
log10WS	-4.35		Crippen 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	603.41	K	Joback Calculated Property
Tc	802.42	K	Joback Calculated Property
Tfus	332.52	K	Joback Calculated Property
Vc	0.704	m3/kmol	Joback 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

• 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.