Chemical Properties of 1,4-benzodioxan-2-carboxylic acid

InChI

InChI=1S/C9H8O4/c10-9(11)8-5-12-6-3-1-2-4-7(6)13-8/h1-4,8H,5H2,(H,10,11)

InChI Key

HMBHAQMOBKLWRX-UHFFFAOYSA-N

Formula

C9H8O4

SMILES

O=C(O)C1COc2ccccc2O1

Molecular Weight¹

180.16

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[161.71; 393.42]	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			-4.10200e+01
Coefficient B			9.06500e-01
Coefficient C			-6.48560e-04
Coefficient D			1.76500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	161.71	J/mol×K	273.00	Calculated Property
Cp,gas	206.32	J/mol×K	353.78	Calculated Property
Cp,gas	244.92	J/mol×K	434.56	Calculated Property
Cp,gas	278.05	J/mol×K	515.33	Calculated Property
Cp,gas	306.28	J/mol×K	596.11	Calculated Property
Cp,gas	330.16	J/mol×K	676.89	Calculated Property
Cp,gas	350.26	J/mol×K	757.67	Calculated Property
Cp,gas	367.13	J/mol×K	838.44	Calculated Property
Cp,gas	381.33	J/mol×K	919.22	Calculated Property
Cp,gas	393.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014624; 0.0004436]	Pa×s	[458.29; 623.82]	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			-1.10232e+01
Coefficient B			2.06025e+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.			458.29
Temperature range, max.			623.82
η	0.0014624	Pa×s	458.29	Calculated Property
η	0.0012296	Pa×s	476.68	Calculated Property
η	0.0010472	Pa×s	495.07	Calculated Property
η	0.0009022	Pa×s	513.47	Calculated Property
η	0.0007853	Pa×s	531.86	Calculated Property
η	0.0006899	Pa×s	550.25	Calculated Property
η	0.0006112	Pa×s	568.64	Calculated Property
η	0.0005456	Pa×s	587.03	Calculated Property
η	0.0004905	Pa×s	605.43	Calculated Property
η	0.0004436	Pa×s	623.82	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-benzodioxan-2-carboxylic acid.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Experimental and computational thermochemistry of 1,4-benzodioxan and its 2-R derivatives
• Joback Method
• McGowan Method

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.