Chemical Properties of Orizalyn

InChI

InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)9-7-10(15(17)18)12(23(13,21)22)11(8-9)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)

InChI Key

UQMCMYWIBUCJDH-UHFFFAOYSA-N

Formula

C12H18N4O6S

SMILES

CCCN(CCC)c1cc([N+](=O)[O-])c(S(N)(=O)=O)c([N+](=O)[O-])c1

Molecular Weight¹

346.36

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	62.03	kJ/mol	Joback Calculated Property
log10WS	-5.32		Relay (1.0) Calculated Property
logPoct/wat	1.777		Crippen Calculated Property
McVol	239.070	ml/mol	McGowan Calculated Property
Inp	[2667.00; 2667.00]
Inp	2667.00		NIST
Inp	2667.00		NIST
Tfus	418.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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	[346.68; 746.46]	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			4.09940e+01
Coefficient B			1.30455e+00
Coefficient C			-7.06280e-04
Coefficient D			1.07200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	346.68	J/mol×K	273.00	Calculated Property
Cp,gas	418.86	J/mol×K	353.78	Calculated Property
Cp,gas	483.32	J/mol×K	434.56	Calculated Property
Cp,gas	540.38	J/mol×K	515.33	Calculated Property
Cp,gas	590.38	J/mol×K	596.11	Calculated Property
Cp,gas	633.67	J/mol×K	676.89	Calculated Property
Cp,gas	670.59	J/mol×K	757.67	Calculated Property
Cp,gas	701.47	J/mol×K	838.44	Calculated Property
Cp,gas	726.64	J/mol×K	919.22	Calculated Property
Cp,gas	746.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Orizalyn.

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.
These property values are available through the Cheméo API. A free account gives you an access key.