Chemical Properties of Benzene, 1-fluoro-2-methoxy- (CAS 321-28-8)

InChI

InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

InChI Key

JIXDOBAQOWOUPA-UHFFFAOYSA-N

Formula

C7H7FO

SMILES

COc1ccccc1F

Molecular Weight¹

126.13

CAS

321-28-8

Other Names

• 1-Fluoro-2-methoxybenzene
• 2-fluoroanisole
• 2-fluoromethoxybenzene
• anisole, o-fluoro-
• o-fluoroanisole

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
PAff	808.00	kJ/mol	NIST
BasG	778.00	kJ/mol	NIST
ΔfH°gas	-285.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	11.81	kJ/mol	Joback Calculated Property
ΔvapH°	52.10 ± 1.10	kJ/mol	NIST
IE	8.48	eV	Relay (1.0) Calculated Property
log10WS	-1.52		Relay (1.0) Calculated Property
logPoct/wat	1.834		Crippen Calculated Property
McVol	93.370	ml/mol	McGowan Calculated Property
Inp	[919.70; 934.00]
Inp	934.00		NIST
Inp	919.70		NIST
Inp	934.00		NIST
Tboil	[427.50; 427.70]	K
Tboil	427.50 ± 0.50	K	NIST
Tboil	427.70	K	NIST
Tc	633.25	K	Relay (1.0) Calculated Property
Tfus	254.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[169.33; 222.53]	J/mol×K	[412.91; 613.45]
Cp,gas	169.33	J/mol×K	412.91	Joback Calculated Property
Cp,gas	179.27	J/mol×K	446.33	Joback Calculated Property
Cp,gas	188.77	J/mol×K	479.76	Joback Calculated Property
Cp,gas	197.84	J/mol×K	513.18	Joback Calculated Property
Cp,gas	206.49	J/mol×K	546.61	Joback Calculated Property
Cp,gas	214.72	J/mol×K	580.03	Joback Calculated Property
Cp,gas	222.53	J/mol×K	613.45	Joback Calculated Property
ΔvapH	52.20	kJ/mol	298.15	Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers

Similar Compounds

Find more compounds similar to Benzene, 1-fluoro-2-methoxy-.

Mixtures

• Carbon dioxide + Benzene, 1-fluoro-2-methoxy-

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Diffusion coefficients of 2-fluoroanisole, 2-bromoanisole, allylbenzene and 1,3-divinylbenzene at infinite dilution in supercritical carbon dioxide
• Experimental and computational study on the molecular energetics of the three monofluoroanisole isomers
• Joback Method
• McGowan Method
• NIST Webbook

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