Chemical Properties of 3-Fluorobenzoic acid, methyl ester (CAS 455-68-5)

InChI

InChI=1S/C8H7FO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

InChI Key

YXZNVLYXBIIIOB-UHFFFAOYSA-N

Formula

C8H7FO2

SMILES

COC(=O)c1cccc(F)c1

Molecular Weight¹

154.14

CAS

455-68-5

Other Names

• 3-F-C6H4-COOCH3
• Benzoic acid, 3-fluoro-, methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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).
• 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	0.4503		Relay (1.0) Calculated Property
PAff	832.90	kJ/mol	NIST
BasG	801.90	kJ/mol	NIST
ΔfH°gas	-488.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.58	kJ/mol	Joback Calculated Property
ΔvapH°	61.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.42	eV	Relay (1.0) Calculated Property
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	1.612		Crippen Calculated Property
McVol	109.030	ml/mol	McGowan Calculated Property
Pc	3419.86	kPa	Joback Calculated Property
Inp	[1074.00; 1074.00]
Inp	1074.00		NIST
Inp	1074.00		NIST
Tboil	464.40	K	Relay (1.0) Calculated Property
Tc	678.09	K	Relay (1.0) Calculated Property
Tfus	263.02	K	Relay (1.0) Calculated Property
Vc	0.406	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[145.02; 325.67]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.51000e+00
Coefficient B			5.82420e-01
Coefficient C			-2.97360e-04
Coefficient D			3.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	145.02	J/mol×K	273.00	Calculated Property
Cp,gas	177.81	J/mol×K	353.78	Calculated Property
Cp,gas	207.17	J/mol×K	434.56	Calculated Property
Cp,gas	233.21	J/mol×K	515.33	Calculated Property
Cp,gas	256.04	J/mol×K	596.11	Calculated Property
Cp,gas	275.77	J/mol×K	676.89	Calculated Property
Cp,gas	292.48	J/mol×K	757.67	Calculated Property
Cp,gas	306.31	J/mol×K	838.44	Calculated Property
Cp,gas	317.33	J/mol×K	919.22	Calculated Property
Cp,gas	325.67	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Fluorobenzoic acid, methyl 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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