Chemical Properties of 1(3H)-Isobenzofuranone (CAS 87-41-2)

InChI

InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

InChI Key

WNZQDUSMALZDQF-UHFFFAOYSA-N

Formula

C8H6O2

SMILES

O=C1OCc2ccccc21

Molecular Weight¹

134.13

CAS

87-41-2

Other Names

• 1-Phthalanone
• 2-Benzofuran-1(3h)-one
• 2-Hydroxymethylbenzoic acid, «gamma»-lactone
• Phthalolactone
• phthalide

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_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.
• I : 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
ΔfH°gas	-210.83	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-366.00	kJ/mol	NIST
ΔfusH°	15.76	kJ/mol	Joback Calculated Property
ΔvapH°	66.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-2.21		Relay (1.0) Calculated Property
logPoct/wat	1.357		Crippen Calculated Property
McVol	96.400	ml/mol	McGowan Calculated Property
Pc	4151.61	kPa	Joback Calculated Property
Inp	[231.37; 2021.00]
Inp	2021.00		NIST
Inp	2000.00		NIST
Inp	231.37		NIST
I	2356.00		NIST
Tboil	563.20	K	NIST
Tc	789.03	K	Relay (1.0) Calculated Property
Tfus	342.75	K	Relay (1.0) Calculated Property
Vc	0.361	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Acentric Factor 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
ΔvapH	[59.30; 88.40]	kJ/mol	[298.15; 465.50]
ΔvapH	88.40	kJ/mol	298.15	The effect of ketone groups on the energetic properties of phthalan derivatives
ΔvapH	59.30	kJ/mol	465.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[120.90; 288.12]	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			-4.45200e+01
Coefficient B			7.67200e-01
Coefficient C			-6.49360e-04
Coefficient D			2.14800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	120.90	J/mol×K	273.00	Calculated Property
Cp,gas	155.14	J/mol×K	353.78	Calculated Property
Cp,gas	183.87	J/mol×K	434.56	Calculated Property
Cp,gas	207.79	J/mol×K	515.33	Calculated Property
Cp,gas	227.57	J/mol×K	596.11	Calculated Property
Cp,gas	243.88	J/mol×K	676.89	Calculated Property
Cp,gas	257.42	J/mol×K	757.67	Calculated Property
Cp,gas	268.85	J/mol×K	838.44	Calculated Property
Cp,gas	278.86	J/mol×K	919.22	Calculated Property
Cp,gas	288.12	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015025; 0.0005387]	Pa×s	[290.41; 485.77]	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			-9.05116e+00
Coefficient B			7.40710e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			290.41
Temperature range, max.			485.77
η	0.0015025	Pa×s	290.41	Calculated Property
η	0.0012583	Pa×s	312.12	Calculated Property
η	0.0010784	Pa×s	333.82	Calculated Property
η	0.0009417	Pa×s	355.53	Calculated Property
η	0.0008354	Pa×s	377.24	Calculated Property
η	0.0007507	Pa×s	398.95	Calculated Property
η	0.0006821	Pa×s	420.65	Calculated Property
η	0.0006257	Pa×s	442.36	Calculated Property
η	0.0005785	Pa×s	464.07	Calculated Property
η	0.0005387	Pa×s	485.77	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.46]	kPa	[368.70; 563.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.57271e+01
Coefficient B			-5.79151e+03
Coefficient C			-4.20580e+01
Reference			Stull, 1947
Temperature range, min.			368.70
Temperature range, max.			563.00
Pvap	0.13	kPa	368.70	Calculated Property
Pvap	0.40	kPa	390.29	Calculated Property
Pvap	1.07	kPa	411.88	Calculated Property
Pvap	2.54	kPa	433.47	Calculated Property
Pvap	5.50	kPa	455.06	Calculated Property
Pvap	11.03	kPa	476.64	Calculated Property
Pvap	20.72	kPa	498.23	Calculated Property
Pvap	36.78	kPa	519.82	Calculated Property
Pvap	62.12	kPa	541.41	Calculated Property
Pvap	100.46	kPa	563.00	Calculated Property

Similar Compounds

Find more compounds similar to 1(3H)-Isobenzofuranone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• The effect of ketone groups on the energetic properties of phthalan derivatives
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.