Chemical Properties of OXetane, 3-bromomethyl-3-phenoxymethyl

InChI

InChI=1S/C11H13BrO2/c12-6-11(7-13-8-11)9-14-10-4-2-1-3-5-10/h1-5H,6-9H2

InChI Key

QTLNADFKGYFMEL-UHFFFAOYSA-N

Formula

C11H13BrO2

SMILES

BrCC1(COc2ccccc2)COC1

Molecular Weight¹

257.12

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• 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, 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	[196.07; 504.24]	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			-9.53580e+01
Coefficient B			1.37510e+00
Coefficient C			-1.25870e-03
Coefficient D			4.83200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.07	J/mol×K	273.00	Calculated Property
Cp,gas	254.98	J/mol×K	353.78	Calculated Property
Cp,gas	304.16	J/mol×K	434.56	Calculated Property
Cp,gas	345.13	J/mol×K	515.33	Calculated Property
Cp,gas	379.43	J/mol×K	596.11	Calculated Property
Cp,gas	408.58	J/mol×K	676.89	Calculated Property
Cp,gas	434.11	J/mol×K	757.67	Calculated Property
Cp,gas	457.54	J/mol×K	838.44	Calculated Property
Cp,gas	480.41	J/mol×K	919.22	Calculated Property
Cp,gas	504.24	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to OXetane, 3-bromomethyl-3-phenoxymethyl.

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

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