Chemical Properties of Benzoxazole (CAS 273-53-0)

InChI

InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChI Key

BCMCBBGGLRIHSE-UHFFFAOYSA-N

Formula

C7H5NO

SMILES

c1ccc2ocnc2c1

Molecular Weight¹

119.12

CAS

273-53-0

Other Names

• 1-Oxa-3-aza-1H-indene
• 1-oxa-3-azaindene
• USAF ek-5017

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.3523		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
PAff	891.60	kJ/mol	NIST
BasG	859.80	kJ/mol	NIST
ΔcH°solid	-3445.00 ± 1.00	kJ/mol	NIST
ΔfH°gas	45.14 ± 0.52	kJ/mol	NIST
ΔfH°solid	-24.20 ± 1.10	kJ/mol	NIST
ΔsubH°	69.50 ± 0.40	kJ/mol	NIST
IE	8.86	eV	Relay (1.0) Calculated Property
log10WS	[-1.16; -1.16]
log10WS	-1.16		Aq. Solubility Prediction
log10WS	-1.16		Estimated Solubility
logPoct/wat	1.828		Crippen Calculated Property
McVol	86.420	ml/mol	McGowan Calculated Property
Pc	4500.00	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[1067.00; 1067.00]
Inp	1067.00		NIST
Inp	1067.00		NIST
Ip	[1733.00; 1733.00]
Ip	1733.00		NIST
Ip	1733.00		NIST
S°solid,1 bar	148.95	J/mol×K	NIST
Tboil	[455.70; 456.00]	K
Tboil	455.70	K	NIST
Tboil	456.00	K	NIST
Tboil	456.00	K	NIST
Tc	695.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[303.65; 304.00]	K
Tfus	303.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	303.65	K	Aq. Solubility Prediction
Tfus	304.00	K	NIST
Ttriple	[302.50; 302.50]	K
Ttriple	302.50 ± 0.00	K	NIST
Ttriple	302.50 ± 0.00	K	NIST
Vc	0.345	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Cheméo can also estimate Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation 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,solid	141.59	J/mol×K	298.15	NIST
ΔfusH	16.78	kJ/mol	302.50	NIST
ΔvapH	[40.70; 69.20]	kJ/mol	[298.15; 480.00]
ΔvapH	69.20	kJ/mol	298.15	Experimental and computational thermochemical studies of benzoxazole and two chlorobenzoxadole derivatives
ΔvapH	51.20	kJ/mol	320.00	NIST
ΔvapH	51.20	kJ/mol	320.00	NIST
ΔvapH	48.60	kJ/mol	360.00	NIST
ΔvapH	48.60	kJ/mol	360.00	NIST
ΔvapH	46.10	kJ/mol	400.00	NIST
ΔvapH	46.10	kJ/mol	400.00	NIST
ΔvapH	43.50	kJ/mol	440.00	NIST
ΔvapH	43.50	kJ/mol	440.00	NIST
ΔvapH	40.70	kJ/mol	480.00	NIST
ΔvapH	40.70	kJ/mol	480.00	NIST

Similar Compounds

Find more compounds similar to Benzoxazole.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Experimental and computational thermochemical studies of benzoxazole and two chlorobenzoxadole derivatives
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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