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

• 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).
• 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.
• I : 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_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
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
log10WS	[-1.16; -1.16]
log10WS	-1.16		Aq. Sol...
log10WS	-1.16		Estimat...
logPoct/wat	1.828		Crippen Calculated Property
McVol	86.420	ml/mol	McGowan Calculated Property
Inp	[1067.00; 1067.00]
Inp	1067.00		NIST
Inp	1067.00		NIST
I	[1733.00; 1733.00]
I	1733.00		NIST
I	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
Tfus	[303.65; 304.00]	K
Tfus	303.65	K	Aq. Sol...
Tfus	304.00	K	NIST
Ttriple	302.50 ± 0.00	K	NIST

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	Experim...
ΔvapH	51.20	kJ/mol	320.00	NIST
ΔvapH	48.60	kJ/mol	360.00	NIST
ΔvapH	46.10	kJ/mol	400.00	NIST
ΔvapH	43.50	kJ/mol	440.00	NIST
ΔvapH	40.70	kJ/mol	480.00	NIST

Similar Compounds

Find more compounds similar to Benzoxazole.

Sources

• 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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