Chemical Properties of 3-Methoxy-2,4,5-trifluorobenzoic acid, butyl ester

InChI

InChI=1S/C12H13F3O3/c1-3-4-5-18-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3

InChI Key

ZDFCVSGBTYDIFV-UHFFFAOYSA-N

Formula

C12H13F3O3

SMILES

CCCCOC(=O)c1cc(F)c(F)c(OC)c1F

Molecular Weight¹

262.23

• 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°	-799.30	kJ/mol	Joback Calculated Property
ΔfH°gas	-1065.71	kJ/mol	Joback Calculated Property
ΔfusH°	32.54	kJ/mol	Joback Calculated Property
ΔvapH°	56.34	kJ/mol	Joback Calculated Property
log10WS	-4.08		Crippen Calculated Property
logPoct/wat	3.069		Crippen Calculated Property
McVol	174.800	ml/mol	McGowan Calculated Property
Pc	2056.76	kPa	Joback Calculated Property
Inp	[1543.00; 1543.00]
Inp	1543.00		NIST
Inp	1543.00		NIST
Tboil	617.08	K	Joback Calculated Property
Tc	799.91	K	Joback Calculated Property
Tfus	397.66	K	Joback Calculated Property
Vc	0.696	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[441.98; 507.18]	J/mol×K	[617.08; 799.91]
Cp,gas	441.98	J/mol×K	617.08	Joback Calculated Property
Cp,gas	454.20	J/mol×K	647.55	Joback Calculated Property
Cp,gas	465.89	J/mol×K	678.02	Joback Calculated Property
Cp,gas	477.04	J/mol×K	708.49	Joback Calculated Property
Cp,gas	487.65	J/mol×K	738.97	Joback Calculated Property
Cp,gas	497.69	J/mol×K	769.44	Joback Calculated Property
Cp,gas	507.18	J/mol×K	799.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methoxy-2,4,5-trifluorobenzoic acid, butyl 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.