Chemical Properties of Nifenalol - H2O, acetylated

InChI

InChI=1S/C13H16N2O3/c1-10(2)14(11(3)16)9-8-12-4-6-13(7-5-12)15(17)18/h4-10H,1-3H3

InChI Key

XQKVOHRMNADECP-UHFFFAOYSA-N

Formula

C13H16N2O3

SMILES

CC(=O)N(C=Cc1ccc([N+](=O)[O-])cc1)C(C)C

Molecular Weight¹

248.28

• 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).
• I_np : Non-polar retention indices.
• 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

Property	Value	Unit	Source
ΔfusH°	35.74	kJ/mol	Joback Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-3.48		Relay (1.0) Calculated Property
logPoct/wat	2.822		Crippen Calculated Property
McVol	194.940	ml/mol	McGowan Calculated Property
Inp	[2265.00; 2265.00]
Inp	2265.00		NIST
Inp	2265.00		NIST
Tboil	582.54	K	Relay (1.0) Calculated Property
Tfus	400.49	K	Relay (1.0) Calculated Property

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	[255.84; 611.68]	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			-4.22400e+01
Coefficient B			1.32162e+00
Coefficient C			-9.06860e-04
Coefficient D			2.39160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.84	J/mol×K	273.00	Calculated Property
Cp,gas	322.41	J/mol×K	353.78	Calculated Property
Cp,gas	380.45	J/mol×K	434.56	Calculated Property
Cp,gas	430.73	J/mol×K	515.33	Calculated Property
Cp,gas	474.00	J/mol×K	596.11	Calculated Property
Cp,gas	511.02	J/mol×K	676.89	Calculated Property
Cp,gas	542.54	J/mol×K	757.67	Calculated Property
Cp,gas	569.32	J/mol×K	838.44	Calculated Property
Cp,gas	592.11	J/mol×K	919.22	Calculated Property
Cp,gas	611.68	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Nifenalol - H2O, acetylated.

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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