Chemical Properties of Phenol, 3-fluoro- (CAS 372-20-3)

InChI

InChI=1S/C6H5FO/c7-5-2-1-3-6(8)4-5/h1-4,8H

InChI Key

SJTBRFHBXDZMPS-UHFFFAOYSA-N

Formula

C6H5FO

SMILES

Oc1cccc(F)c1

Molecular Weight¹

112.10

CAS

372-20-3

Other Names

• 3-Fluorphenol
• 3-fluorophenol
• m-fluorophenol
• phenol, m-fluoro-

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• 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).
• 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).
• P_c : Critical Pressure (kPa).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.4550		Relay (1.0) Calculated Property
PAff	802.00	kJ/mol	NIST
BasG	772.00	kJ/mol	NIST
ΔcH°liquid	-2915.00	kJ/mol	NIST
ΔfG°	-237.38	kJ/mol	Joback Calculated Property
ΔfH°gas	-311.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	14.20	kJ/mol	Joback Calculated Property
ΔvapH°	60.10 ± 0.90	kJ/mol	NIST
IE	[8.73; 9.05]	eV
IE	8.73 ± 0.03	eV	NIST
IE	9.05 ± 0.02	eV	NIST
IE	8.99	eV	NIST
log10WS	-0.53		Relay (1.0) Calculated Property
logPoct/wat	1.531		Crippen Calculated Property
McVol	79.280	ml/mol	McGowan Calculated Property
Pc	5414.53	kPa	Joback Calculated Property
Tboil	[450.95; 451.20]	K
Tboil	450.95	K	KDB
Tboil	451.20	K	NIST
Tc	672.06	K	Relay (1.0) Calculated Property
Tfus	286.65	K	KDB
Vc	0.261	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[50.30; 60.10]	kJ/mol	[298.15; 412.00]
ΔvapH	60.10	kJ/mol	298.15	Experimental and Computational Thermochemical Study of the Three Monofluorophenol Isomers
ΔvapH	50.30	kJ/mol	412.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[100.59; 239.84]	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			-3.93000e+01
Coefficient B			6.61300e-01
Coefficient C			-6.06560e-04
Coefficient D			2.24400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	100.59	J/mol×K	273.00	Calculated Property
Cp,gas	128.67	J/mol×K	353.78	Calculated Property
Cp,gas	151.94	J/mol×K	434.56	Calculated Property
Cp,gas	171.12	J/mol×K	515.33	Calculated Property
Cp,gas	186.90	J/mol×K	596.11	Calculated Property
Cp,gas	200.01	J/mol×K	676.89	Calculated Property
Cp,gas	211.15	J/mol×K	757.67	Calculated Property
Cp,gas	221.02	J/mol×K	838.44	Calculated Property
Cp,gas	230.35	J/mol×K	919.22	Calculated Property
Cp,gas	239.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 3-fluoro-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Experimental and Computational Thermochemical Study of the Three Monofluorophenol Isomers
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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