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/b9-8-

InChI Key

XQKVOHRMNADECP-CMDGGOBGSA-N

Formula

C13H16N2O3

SMILES

CC(=O)N(/C=C/c1ccc([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	8.26	eV	Relay (1.0) Calculated Property
log10WS	-3.69		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	586.94	K	Relay (1.0) Calculated Property
Tfus	422.50	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[539.90; 608.74]	J/mol×K	[750.37; 987.12]
Cp,gas	539.90	J/mol×K	750.37	Joback Calculated Property
Cp,gas	553.73	J/mol×K	789.83	Joback Calculated Property
Cp,gas	566.50	J/mol×K	829.29	Joback Calculated Property
Cp,gas	578.29	J/mol×K	868.74	Joback Calculated Property
Cp,gas	589.21	J/mol×K	908.20	Joback Calculated Property
Cp,gas	599.33	J/mol×K	947.66	Joback Calculated Property
Cp,gas	608.74	J/mol×K	987.12	Joback 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.
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