Chemical Properties of Benzoic acid, anhydride (CAS 93-97-0)

InChI

InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H

InChI Key

CHIHQLCVLOXUJW-UHFFFAOYSA-N

Formula

C14H10O3

SMILES

O=C(OC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

226.23

CAS

93-97-0

Other Names

• Benzoic anhydride
• Benzoyl anhydride
• Benzoyl benzoate

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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 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 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).
• P_vap : Vapor 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	0.6313		Relay (1.0) Calculated Property
ΔcH°solid	[-6523.00; -6507.40]	kJ/mol
ΔcH°solid	-6523.00 ± 2.00	kJ/mol	NIST
ΔcH°solid	-6507.40 ± 6.70	kJ/mol	NIST
ΔfG°	-147.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-319.00 ± 4.60	kJ/mol	NIST
ΔfH°solid	[-430.90; -415.00]	kJ/mol
ΔfH°solid	-415.00 ± 2.00	kJ/mol	NIST
ΔfH°solid	-430.90 ± 6.70	kJ/mol	NIST
ΔfusH°	26.07	kJ/mol	Joback Calculated Property
ΔsubH°	[96.20; 96.20]	kJ/mol
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔsubH°	96.20 ± 4.20	kJ/mol	NIST
ΔvapH°	84.89	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	2.684		Crippen Calculated Property
McVol	169.610	ml/mol	McGowan Calculated Property
Pc	2979.54	kPa	Joback Calculated Property
Inp	[1953.40; 1953.40]
Inp	1953.40		NIST
Inp	1953.40		NIST
Tboil	[633.00; 633.20]	K
Tboil	633.20	K	NIST
Tboil	633.00	K	NIST
Tboil	633.20 ± 3.00	K	NIST
Tc	867.09	K	Relay (1.0) Calculated Property
Tfus	[315.00; 316.30]	K
Tfus	315.00	K	NIST
Tfus	316.30 ± 1.00	K	NIST
Tfus	315.00 ± 2.00	K	NIST
Tfus	315.00 ± 2.00	K	NIST
Vc	0.628	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[17.15; 17.15]	kJ/mol	[313.20; 313.20]
ΔfusH	17.15	kJ/mol	313.20	NIST
ΔfusH	17.15	kJ/mol	313.20	NIST
ΔfusH	17.15	kJ/mol	313.20	NIST
ΔvapH	69.10	kJ/mol	524.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[205.22; 501.68]	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			-4.48800e+01
Coefficient B			1.09320e+00
Coefficient C			-6.86900e-04
Coefficient D			1.40260e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	205.22	J/mol×K	273.00	Calculated Property
Cp,gas	262.11	J/mol×K	353.78	Calculated Property
Cp,gas	311.97	J/mol×K	434.56	Calculated Property
Cp,gas	355.26	J/mol×K	515.33	Calculated Property
Cp,gas	392.41	J/mol×K	596.11	Calculated Property
Cp,gas	423.87	J/mol×K	676.89	Calculated Property
Cp,gas	450.09	J/mol×K	757.67	Calculated Property
Cp,gas	471.50	J/mol×K	838.44	Calculated Property
Cp,gas	488.55	J/mol×K	919.22	Calculated Property
Cp,gas	501.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0074562; 0.0001633]	Pa×s	[315.32; 652.62]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.22924e+01
Coefficient B			2.33143e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			315.32
Temperature range, max.			652.62
η	0.0074562	Pa×s	315.32	Calculated Property
η	0.0033995	Pa×s	352.80	Calculated Property
η	0.0018023	Pa×s	390.28	Calculated Property
η	0.0010679	Pa×s	427.76	Calculated Property
η	0.0006884	Pa×s	465.24	Calculated Property
η	0.0004738	Pa×s	502.71	Calculated Property
η	0.0003434	Pa×s	540.19	Calculated Property
η	0.0002596	Pa×s	577.67	Calculated Property
η	0.0002030	Pa×s	615.15	Calculated Property
η	0.0001633	Pa×s	652.62	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.67]	kPa	[417.00; 633.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.59579e+01
Coefficient B			-6.64952e+03
Coefficient C			-4.69350e+01
Reference			Stull, 1947
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			417.00
Temperature range, max.			633.00
Pvap	0.13	kPa	417.00	Calculated Property
Pvap	0.40	kPa	441.00	Calculated Property
Pvap	1.05	kPa	465.00	Calculated Property
Pvap	2.50	kPa	489.00	Calculated Property
Pvap	5.42	kPa	513.00	Calculated Property
Pvap	10.91	kPa	537.00	Calculated Property
Pvap	20.55	kPa	561.00	Calculated Property
Pvap	36.59	kPa	585.00	Calculated Property
Pvap	62.01	kPa	609.00	Calculated Property
Pvap	100.67	kPa	633.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, anhydride.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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