Chemical Properties of 1,3-Benzodioxole, 5-hydroxymethyl-6-nitro-

InChI

InChI=1S/C8H7NO5/c10-3-5-1-7-8(14-4-13-7)2-6(5)9(11)12/h1-2,10H,3-4H2

InChI Key

XSKQKDTZQNFCCB-UHFFFAOYSA-N

Formula

C8H7NO5

SMILES

O=[N+]([O-])c1cc2c(cc1CO)OCO2

Molecular Weight¹

197.15

Other Names

• (6-nitro-1,3-benzodioxol-5-yl)methanol
• 1,3-Benzodioxole-5-methanol, 6-nitro-
• 6-Nitro-3,4-methylenedioxybenzyl alcohol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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 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	[174.27; 381.43]	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			-6.14900e+00
Coefficient B			8.11160e-01
Coefficient C			-5.98080e-04
Coefficient D			1.74500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.27	J/mol×K	273.00	Calculated Property
Cp,gas	213.69	J/mol×K	353.78	Calculated Property
Cp,gas	247.72	J/mol×K	434.56	Calculated Property
Cp,gas	276.92	J/mol×K	515.33	Calculated Property
Cp,gas	301.83	J/mol×K	596.11	Calculated Property
Cp,gas	323.01	J/mol×K	676.89	Calculated Property
Cp,gas	341.00	J/mol×K	757.67	Calculated Property
Cp,gas	356.37	J/mol×K	838.44	Calculated Property
Cp,gas	369.66	J/mol×K	919.22	Calculated Property
Cp,gas	381.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole, 5-hydroxymethyl-6-nitro-.

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
• Joback Method
• Aqueous Solubility Prediction 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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