Chemical Properties of Alprenolol, TFA (CAS 40435-85-6)

InChI

InChI=1S/C19H21F6NO4/c1-4-7-13-8-5-6-9-15(13)29-11-14(30-17(28)19(23,24)25)10-26(12(2)3)16(27)18(20,21)22/h4-6,8-9,12,14H,1,7,10-11H2,2-3H3

InChI Key

CFMTYXOXDDMWHX-UHFFFAOYSA-N

Formula

C19H21F6NO4

SMILES

C=CCc1ccccc1OCC(CN(C(=O)C(F)(F)F)C(C)C)OC(=O)C(F)(F)F

Molecular Weight¹

441.36

CAS

40435-85-6

• 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_fusH° : Enthalpy of fusion 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	0.7430		Relay (1.0) Calculated Property
ΔfG°	-1225.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-1837.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.54	kJ/mol	Joback Calculated Property
ΔvapH°	95.83	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	4.067		Crippen Calculated Property
McVol	285.990	ml/mol	McGowan Calculated Property
Pc	1266.45	kPa	Joback Calculated Property
Inp	[1861.00; 1861.00]
Inp	1861.00		NIST
Inp	1861.00		NIST
Tboil	599.63	K	Relay (1.0) Calculated Property
Tc	753.73	K	Relay (1.0) Calculated Property
Tfus	314.45	K	Relay (1.0) Calculated Property
Vc	1.015	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[882.66; 950.47]	J/mol×K	[815.76; 1005.22]
Cp,gas	882.66	J/mol×K	815.76	Joback Calculated Property
Cp,gas	896.19	J/mol×K	847.34	Joback Calculated Property
Cp,gas	908.75	J/mol×K	878.91	Joback Calculated Property
Cp,gas	920.39	J/mol×K	910.49	Joback Calculated Property
Cp,gas	931.19	J/mol×K	942.07	Joback Calculated Property
Cp,gas	941.20	J/mol×K	973.65	Joback Calculated Property
Cp,gas	950.47	J/mol×K	1005.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Alprenolol, TFA.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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