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

Molecular Weight¹

248.28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	256.55	kJ/mol	Joback Calculated Property
ΔfH°gas	-30.46	kJ/mol	Joback Calculated Property
ΔfusH°	35.74	kJ/mol	Joback Calculated Property
ΔvapH°	72.42	kJ/mol	Joback Calculated Property
log10WS	-3.99		Crippen Calculated Property
logPoct/wat	2.822		Crippen Calculated Property
McVol	194.940	ml/mol	McGowan Calculated Property
Pc	2458.04	kPa	Joback Calculated Property
Inp	[2265.00; 2265.00]
Inp	2265.00		NIST
Inp	2265.00		NIST
Tboil	750.37	K	Joback Calculated Property
Tc	987.12	K	Joback Calculated Property
Tfus	481.14	K	Joback Calculated Property
Vc	0.736	m3/kmol	Joback Calculated Property

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

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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