Chemical Properties of 2-Bromo-1-(4-nitrophenyl)ethyl nitrate (CAS 90221-54-8)

InChI

InChI=1S/C8H7BrN2O5/c9-5-8(16-11(14)15)6-1-3-7(4-2-6)10(12)13/h1-4,8H,5H2

InChI Key

APCSUXLRGPGZCG-UHFFFAOYSA-N

Formula

C8H7BrN2O5

SMILES

O=[N+]([O-])OC(CBr)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

291.06

CAS

90221-54-8

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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 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	[203.90; 431.06]	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			1.90010e+01
Coefficient B			8.05020e-01
Coefficient C			-4.95960e-04
Coefficient D			1.03000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	203.90	J/mol×K	273.00	Calculated Property
Cp,gas	246.29	J/mol×K	353.78	Calculated Property
Cp,gas	283.62	J/mol×K	434.56	Calculated Property
Cp,gas	316.24	J/mol×K	515.33	Calculated Property
Cp,gas	344.46	J/mol×K	596.11	Calculated Property
Cp,gas	368.62	J/mol×K	676.89	Calculated Property
Cp,gas	389.03	J/mol×K	757.67	Calculated Property
Cp,gas	406.02	J/mol×K	838.44	Calculated Property
Cp,gas	419.92	J/mol×K	919.22	Calculated Property
Cp,gas	431.06	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Bromo-1-(4-nitrophenyl)ethyl nitrate.

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
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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