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

InChI

InChI=1S/C16H21F3O3/c1-3-4-5-6-7-8-9-22-16(20)11-10-12(17)14(19)15(21-2)13(11)18/h10H,3-9H2,1-2H3

InChI Key

GLWASYKJMDNIHJ-UHFFFAOYSA-N

Formula

C16H21F3O3

SMILES

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

Molecular Weight¹

318.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1057.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.90	kJ/mol	Joback Calculated Property
ΔvapH°	84.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.06		Relay (1.0) Calculated Property
logPoct/wat	4.630		Crippen Calculated Property
McVol	231.160	ml/mol	McGowan Calculated Property
Pc	1491.89	kPa	Joback Calculated Property
Inp	[1946.00; 1946.00]
Inp	1946.00		NIST
Inp	1946.00		NIST
Tboil	576.64	K	Relay (1.0) Calculated Property
Tfus	292.76	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[650.39; 726.94]	J/mol×K	[708.60; 888.05]
Cp,gas	650.39	J/mol×K	708.60	Joback Calculated Property
Cp,gas	664.98	J/mol×K	738.51	Joback Calculated Property
Cp,gas	678.84	J/mol×K	768.42	Joback Calculated Property
Cp,gas	691.97	J/mol×K	798.33	Joback Calculated Property
Cp,gas	704.36	J/mol×K	828.23	Joback Calculated Property
Cp,gas	716.01	J/mol×K	858.14	Joback Calculated Property
Cp,gas	726.94	J/mol×K	888.05	Joback Calculated Property

Similar Compounds

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