Chemical Properties of Benzal diacetate (CAS 581-55-5)

InChI

InChI=1S/C11H12O4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3

InChI Key

XRYSDRCNTMEYFH-UHFFFAOYSA-N

Formula

C11H12O4

SMILES

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

Molecular Weight¹

208.21

CAS

581-55-5

Other Names

• Methanediol, phenyl-, diacetate
• Phenylmethanediol diacetate
• Benzylidene diacetate

• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (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.
• 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	0.5373		Relay (1.0) Calculated Property
ΔcH°solid	-5270.56 ± 0.57	kJ/mol	NIST
ΔfG°	-469.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-676.85 ± 0.99	kJ/mol	NIST
ΔfH°solid	-773.02 ± 0.57	kJ/mol	NIST
ΔfusH°	23.50	kJ/mol	Joback Calculated Property
ΔsubH°	[96.17; 96.20]	kJ/mol
ΔsubH°	96.17 ± 0.84	kJ/mol	NIST
ΔsubH°	96.20	kJ/mol	NIST
ΔvapH°	78.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-2.30		Relay (1.0) Calculated Property
logPoct/wat	1.811		Crippen Calculated Property
McVol	156.970	ml/mol	McGowan Calculated Property
Pc	2698.60	kPa	Joback Calculated Property
Inp	[1321.00; 1322.30]
Inp	1321.00		NIST
Inp	1322.30		NIST
Inp	1321.00		NIST
Tboil	492.60	K	Relay (1.0) Calculated Property
Tc	721.84	K	Relay (1.0) Calculated Property
Tfus	276.74	K	Relay (1.0) Calculated Property
Vc	0.577	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[213.94; 485.06]	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			8.12000e+00
Coefficient B			8.66240e-01
Coefficient C			-4.19800e-04
Coefficient D			3.05000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	213.94	J/mol×K	273.00	Calculated Property
Cp,gas	263.39	J/mol×K	353.78	Calculated Property
Cp,gas	307.78	J/mol×K	434.56	Calculated Property
Cp,gas	347.21	J/mol×K	515.33	Calculated Property
Cp,gas	381.78	J/mol×K	596.11	Calculated Property
Cp,gas	411.58	J/mol×K	676.89	Calculated Property
Cp,gas	436.72	J/mol×K	757.67	Calculated Property
Cp,gas	457.28	J/mol×K	838.44	Calculated Property
Cp,gas	473.36	J/mol×K	919.22	Calculated Property
Cp,gas	485.06	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038743; 0.0001566]	Pa×s	[309.81; 565.84]	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			-1.26444e+01
Coefficient B			2.19688e+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.			309.81
Temperature range, max.			565.84
η	0.0038743	Pa×s	309.81	Calculated Property
η	0.0021340	Pa×s	338.26	Calculated Property
η	0.0012894	Pa×s	366.71	Calculated Property
η	0.0008377	Pa×s	395.15	Calculated Property
η	0.0005767	Pa×s	423.60	Calculated Property
η	0.0004161	Pa×s	452.05	Calculated Property
η	0.0003120	Pa×s	480.50	Calculated Property
η	0.0002417	Pa×s	508.95	Calculated Property
η	0.0001923	Pa×s	537.40	Calculated Property
η	0.0001566	Pa×s	565.84	Calculated Property

Similar Compounds

Find more compounds similar to Benzal diacetate.

Sources

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

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