Chemical Properties of Alprenolol, N,O-di(acetyl)- (CAS 959081-88-0)

InChI

InChI=1S/C19H27NO4/c1-6-9-17-10-7-8-11-19(17)23-13-18(24-16(5)22)12-20(14(2)3)15(4)21/h6-8,10-11,14,18H,1,9,12-13H2,2-5H3

InChI Key

JULCEMKDOVJFID-UHFFFAOYSA-N

Formula

C19H27NO4

SMILES

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

Molecular Weight¹

333.42

CAS

959081-88-0

Other Names

• Alprenolol, acetylated

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	40.47	kJ/mol	Joback Calculated Property
log10WS	-2.41		Relay (1.0) Calculated Property
logPoct/wat	2.982		Crippen Calculated Property
McVol	275.370	ml/mol	McGowan Calculated Property
Inp	[2275.00; 2275.00]
Inp	2275.00		NIST
Inp	2275.00		NIST
Tfus	327.41	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[391.57; 904.21]	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			7.23300e+00
Coefficient B			1.64018e+00
Coefficient C			-8.91560e-04
Coefficient D			1.48360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	391.57	J/mol×K	273.00	Calculated Property
Cp,gas	482.47	J/mol×K	353.78	Calculated Property
Cp,gas	563.80	J/mol×K	434.56	Calculated Property
Cp,gas	636.01	J/mol×K	515.33	Calculated Property
Cp,gas	699.57	J/mol×K	596.11	Calculated Property
Cp,gas	754.97	J/mol×K	676.89	Calculated Property
Cp,gas	802.66	J/mol×K	757.67	Calculated Property
Cp,gas	843.12	J/mol×K	838.44	Calculated Property
Cp,gas	876.82	J/mol×K	919.22	Calculated Property
Cp,gas	904.21	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Alprenolol, N,O-di(acetyl)-.

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

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.
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