Chemical Properties of 1,4-Dioxyl radical (CAS 4598-47-4)

InChI

InChI=1S/C4H7O2/c1-2-6-4-3-5-1/h1H,2-4H2

InChI Key

XTKIUJCPLLOSMW-UHFFFAOYSA-N

Formula

C4H7O2

SMILES

[CH]1COCCO1

Molecular Weight¹

87.10

CAS

4598-47-4

• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• 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	[81.42; 233.68]	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			-5.21200e+01
Coefficient B			6.03000e-01
Coefficient C			-4.54400e-04
Coefficient D			1.37200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	81.42	J/mol×K	273.00	Calculated Property
Cp,gas	110.41	J/mol×K	353.78	Calculated Property
Cp,gas	135.37	J/mol×K	434.56	Calculated Property
Cp,gas	156.73	J/mol×K	515.33	Calculated Property
Cp,gas	174.93	J/mol×K	596.11	Calculated Property
Cp,gas	190.40	J/mol×K	676.89	Calculated Property
Cp,gas	203.58	J/mol×K	757.67	Calculated Property
Cp,gas	214.89	J/mol×K	838.44	Calculated Property
Cp,gas	224.78	J/mol×K	919.22	Calculated Property
Cp,gas	233.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025959; 0.0004321]	Pa×s	[211.73; 398.10]	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			-9.78397e+00
Coefficient B			8.10960e+02
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.			211.73
Temperature range, max.			398.10
η	0.0025959	Pa×s	211.73	Calculated Property
η	0.0018455	Pa×s	232.44	Calculated Property
η	0.0013873	Pa×s	253.14	Calculated Property
η	0.0010888	Pa×s	273.85	Calculated Property
η	0.0008842	Pa×s	294.56	Calculated Property
η	0.0007379	Pa×s	315.27	Calculated Property
η	0.0006297	Pa×s	335.97	Calculated Property
η	0.0005474	Pa×s	356.68	Calculated Property
η	0.0004832	Pa×s	377.39	Calculated Property
η	0.0004321	Pa×s	398.10	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Dioxyl radical.

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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