Chemical Properties of Labetalol, O,O,N-triacetyl deriv.

InChI

InChI=1S/C25H30N2O6/c1-16(10-11-20-8-6-5-7-9-20)27(17(2)28)15-24(33-19(4)30)21-12-13-23(32-18(3)29)22(14-21)25(26)31/h5-9,12-14,16,24H,10-11,15H2,1-4H3,(H2,26,31)

InChI Key

ZNALZCZTIWXYQT-UHFFFAOYSA-N

Formula

C25H30N2O6

SMILES

CC(=O)Oc1ccc(C(CN(C(C)=O)C(C)CCc2ccccc2)OC(C)=O)cc1C(=N)O

Molecular Weight¹

454.52

Other Names

• Labetalol, acetylated

• ω : Acentric Factor.
• 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_vapH° : Enthalpy of vaporization 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).
• 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
ω	1.2328		Relay (... Calculated Property
ΔfG°	-58.90	kJ/mol	Joback Calculated Property
ΔfH°gas	-980.14	kJ/mol	Relay (... Calculated Property
ΔvapH°	150.43	kJ/mol	Relay (... Calculated Property
IE	8.22	eV	Relay (... Calculated Property
log10WS	-3.14		Relay (... Calculated Property
logPoct/wat	3.969		Crippen Calculated Property
McVol	353.570	ml/mol	McGowan Calculated Property
Pc	1184.08	kPa	Relay (... Calculated Property ⚠️
Inp	[3400.00; 3400.00]
Inp	3400.00		NIST
Inp	3400.00		NIST
Tboil	724.56	K	Relay (... Calculated Property
Tc	1026.87	K	Relay (... Calculated Property
Tfus	410.23	K	Relay (... Calculated Property
Vc	1.224	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[188.67; 1198.53]	J/mol×K	[100.12; 1229.25]
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	188.67	J/mol×K	100.12	Joback Calculated Property
Cp,gas	1198.53	J/mol×K	1229.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to Labetalol, O,O,N-triacetyl deriv..

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

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