Chemical Properties of Toliprolol desamino hydroxy, acetylated

InChI

InChI=1S/C14H18O5/c1-10-5-4-6-13(7-10)18-9-14(19-12(3)16)8-17-11(2)15/h4-7,14H,8-9H2,1-3H3

InChI Key

YBZAUDYBEYBZHG-UHFFFAOYSA-N

Formula

C14H18O5

SMILES

CC(=O)OCC(COc1cccc(C)c1)OC(C)=O

Molecular Weight¹

266.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion 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°	32.07	kJ/mol	Joback Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-2.67		Relay (1.0) Calculated Property
logPoct/wat	1.869		Crippen Calculated Property
McVol	205.110	ml/mol	McGowan Calculated Property
Inp	[1820.00; 1820.00]
Inp	1820.00		NIST
Inp	1820.00		NIST
Tboil	600.12	K	Relay (1.0) Calculated Property
Tfus	287.34	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 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	[295.53; 655.29]	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			4.51920e+01
Coefficient B			1.02856e+00
Coefficient C			-4.04960e-04
Coefficient D			-1.35000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	295.53	J/mol×K	273.00	Calculated Property
Cp,gas	357.79	J/mol×K	353.78	Calculated Property
Cp,gas	414.58	J/mol×K	434.56	Calculated Property
Cp,gas	465.85	J/mol×K	515.33	Calculated Property
Cp,gas	511.57	J/mol×K	596.11	Calculated Property
Cp,gas	551.68	J/mol×K	676.89	Calculated Property
Cp,gas	586.16	J/mol×K	757.67	Calculated Property
Cp,gas	614.94	J/mol×K	838.44	Calculated Property
Cp,gas	638.00	J/mol×K	919.22	Calculated Property
Cp,gas	655.29	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014337; 0.0000999]	Pa×s	[378.37; 625.62]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.32874e+01
Coefficient B			2.55019e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			378.37
Temperature range, max.			625.62
η	0.0014337	Pa×s	378.37	Calculated Property
η	0.0009085	Pa×s	405.84	Calculated Property
η	0.0006100	Pa×s	433.31	Calculated Property
η	0.0004295	Pa×s	460.79	Calculated Property
η	0.0003145	Pa×s	488.26	Calculated Property
η	0.0002382	Pa×s	515.73	Calculated Property
η	0.0001855	Pa×s	543.20	Calculated Property
η	0.0001479	Pa×s	570.68	Calculated Property
η	0.0001205	Pa×s	598.15	Calculated Property
η	0.0000999	Pa×s	625.62	Calculated Property

Similar Compounds

Find more compounds similar to Toliprolol desamino hydroxy, 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

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