Chemical Properties of 1-(2-Acetoxyethyl)-4-[2-acetoxy-3-acetyl(isopropyl)aminopropyl]benzene

InChI

InChI=1S/C20H29NO6/c1-14(2)21(15(3)22)12-20(27-17(5)24)13-26-19-8-6-18(7-9-19)10-11-25-16(4)23/h6-9,14,20H,10-13H2,1-5H3

InChI Key

FNJVJYPQOZGHTN-UHFFFAOYSA-N

Formula

C20H29NO6

SMILES

CC(=O)OCCc1ccc(OCC(CN(C(C)=O)C(C)C)OC(C)=O)cc1

Molecular Weight¹

379.45

Other Names

• Betaxolol, O-desalkyl, acetylated

• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	48.71	kJ/mol	Joback Calculated Property
ΔvapH°	119.42	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.360		Crippen Calculated Property
McVol	301.200	ml/mol	McGowan Calculated Property
Inp	[2620.00; 2620.00]
Inp	2620.00		NIST
Inp	2620.00		NIST
Tboil	657.63	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation 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	[438.93; 992.42]	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			3.47240e+01
Coefficient B			1.70040e+00
Coefficient C			-8.28460e-04
Coefficient D			8.57600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	438.93	J/mol×K	273.00	Calculated Property
Cp,gas	536.40	J/mol×K	353.78	Calculated Property
Cp,gas	624.23	J/mol×K	434.56	Calculated Property
Cp,gas	702.72	J/mol×K	515.33	Calculated Property
Cp,gas	772.13	J/mol×K	596.11	Calculated Property
Cp,gas	832.72	J/mol×K	676.89	Calculated Property
Cp,gas	884.78	J/mol×K	757.67	Calculated Property
Cp,gas	928.57	J/mol×K	838.44	Calculated Property
Cp,gas	964.36	J/mol×K	919.22	Calculated Property
Cp,gas	992.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-(2-Acetoxyethyl)-4-[2-acetoxy-3-acetyl(isopropyl)aminopropyl]benzene.

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.
These property values are available through the Cheméo API. A free account gives you an access key.