Chemical Properties of Moprolol (CAS 5741-22-0)

InChI

InChI=1S/C13H21NO3/c1-10(2)14-8-11(15)9-17-13-7-5-4-6-12(13)16-3/h4-7,10-11,14-15H,8-9H2,1-3H3

InChI Key

LFTFGCDECFPSQD-UHFFFAOYSA-N

Formula

C13H21NO3

SMILES

COc1ccccc1OCC(O)CNC(C)C

Molecular Weight¹

239.31

CAS

5741-22-0

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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°	27.60	kJ/mol	Joback Calculated Property
ΔvapH°	93.48	kJ/mol	Relay (1.0) Calculated Property
IE	7.78	eV	Relay (1.0) Calculated Property
log10WS	-0.86		Relay (1.0) Calculated Property
logPoct/wat	1.433		Crippen Calculated Property
McVol	197.860	ml/mol	McGowan Calculated Property
Inp	[1802.00; 1802.00]
Inp	1802.00		NIST
Inp	1802.00		NIST
Tboil	602.44	K	Relay (1.0) Calculated Property
Tfus	355.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[285.42; 662.08]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.31820e+01
Coefficient B			1.09606e+00
Coefficient C			-5.10960e-04
Coefficient D			5.38000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	285.42	J/mol×K	273.00	Calculated Property
Cp,gas	349.37	J/mol×K	353.78	Calculated Property
Cp,gas	407.41	J/mol×K	434.56	Calculated Property
Cp,gas	459.69	J/mol×K	515.33	Calculated Property
Cp,gas	506.38	J/mol×K	596.11	Calculated Property
Cp,gas	547.67	J/mol×K	676.89	Calculated Property
Cp,gas	583.71	J/mol×K	757.67	Calculated Property
Cp,gas	614.68	J/mol×K	838.44	Calculated Property
Cp,gas	640.75	J/mol×K	919.22	Calculated Property
Cp,gas	662.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Moprolol.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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