Chemical Properties of Bunitrolol hydroxy, acetylated

InChI

InChI=1S/C20H26N2O6/c1-13(23)22(20(4,5)6)11-18(28-15(3)25)12-26-19-8-7-17(27-14(2)24)9-16(19)10-21/h7-9,18H,11-12H2,1-6H3

InChI Key

QEODEMLNRPFUAD-UHFFFAOYSA-N

Formula

C20H26N2O6

SMILES

CC(=O)Oc1ccc(OCC(CN(C(C)=O)C(C)(C)C)OC(C)=O)c(C#N)c1

Molecular Weight¹

390.43

• 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°	-246.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-758.56	kJ/mol	Joback Calculated Property
ΔfusH°	42.77	kJ/mol	Joback Calculated Property
ΔvapH°	102.02	kJ/mol	Joback Calculated Property
log10WS	-3.88		Crippen Calculated Property
logPoct/wat	2.441		Crippen Calculated Property
McVol	302.580	ml/mol	McGowan Calculated Property
Pc	1372.76	kPa	Joback Calculated Property
Inp	[2300.00; 2300.00]
Inp	2300.00		NIST
Inp	2300.00		NIST
Tboil	1033.36	K	Joback Calculated Property
Tc	1267.43	K	Joback Calculated Property
Tfus	667.98	K	Joback Calculated Property
Vc	1.147	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[975.27; 1014.59]	J/mol×K	[1033.36; 1267.43]
Cp,gas	975.27	J/mol×K	1033.36	Joback Calculated Property
Cp,gas	985.22	J/mol×K	1072.37	Joback Calculated Property
Cp,gas	993.75	J/mol×K	1111.38	Joback Calculated Property
Cp,gas	1000.92	J/mol×K	1150.40	Joback Calculated Property
Cp,gas	1006.75	J/mol×K	1189.41	Joback Calculated Property
Cp,gas	1011.29	J/mol×K	1228.42	Joback Calculated Property
Cp,gas	1014.59	J/mol×K	1267.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bunitrolol hydroxy, acetylated.

Sources

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

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