Chemical Properties of Carteolol, acetylated

InChI

InChI=1S/C21H30N2O5/c1-14(24)23(21(3,4)5)12-11-16(28-15(2)25)13-27-19-8-6-7-18-17(19)9-10-20(26)22-18/h6-8,16H,9-13H2,1-5H3,(H,22,26)

InChI Key

TYXHTZYLZMBLJV-UHFFFAOYSA-N

Formula

C21H30N2O5

SMILES

CC(=O)OC(CCN(C(C)=O)C(C)(C)C)COc1cccc2c1CCC(=O)N2

Molecular Weight¹

390.47

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	46.71	kJ/mol	Joback Calculated Property
logPoct/wat	2.919		Crippen Calculated Property
McVol	308.540	ml/mol	McGowan Calculated Property
Inp	[2700.00; 2700.00]
Inp	2700.00		NIST
Inp	2700.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Log10 of Water solubility in mol/l 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	[438.10; 1039.00]	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			-8.03700e+00
Coefficient B			1.89670e+00
Coefficient C			-1.00362e-03
Coefficient D			1.53960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	438.10	J/mol×K	273.00	Calculated Property
Cp,gas	544.18	J/mol×K	353.78	Calculated Property
Cp,gas	639.30	J/mol×K	434.56	Calculated Property
Cp,gas	723.94	J/mol×K	515.33	Calculated Property
Cp,gas	798.59	J/mol×K	596.11	Calculated Property
Cp,gas	863.73	J/mol×K	676.89	Calculated Property
Cp,gas	919.86	J/mol×K	757.67	Calculated Property
Cp,gas	967.45	J/mol×K	838.44	Calculated Property
Cp,gas	1007.01	J/mol×K	919.22	Calculated Property
Cp,gas	1039.00	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Carteolol, acetylated.

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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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