Chemical Properties of Alphacetylmethadol (CAS 17199-58-5)

InChI

InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3

InChI Key

XBMIVRRWGCYBTQ-UHFFFAOYSA-N

Formula

C23H31NO2

SMILES

CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1

Molecular Weight¹

353.50

CAS

17199-58-5

Other Names

• Acetylmethadol

• 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°	36.34	kJ/mol	Joback Calculated Property
logPoct/wat	4.655		Crippen Calculated Property
McVol	304.830	ml/mol	McGowan Calculated Property
Inp	[2187.00; 2187.00]
Inp	2187.00		NIST
Inp	2187.00		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	[408.64; 1017.55]	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			-9.89480e+01
Coefficient B			2.23780e+00
Coefficient C			-1.48600e-03
Coefficient D			3.64700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	408.64	J/mol×K	273.00	Calculated Property
Cp,gas	522.90	J/mol×K	353.78	Calculated Property
Cp,gas	622.81	J/mol×K	434.56	Calculated Property
Cp,gas	709.54	J/mol×K	515.33	Calculated Property
Cp,gas	784.24	J/mol×K	596.11	Calculated Property
Cp,gas	848.05	J/mol×K	676.89	Calculated Property
Cp,gas	902.13	J/mol×K	757.67	Calculated Property
Cp,gas	947.64	J/mol×K	838.44	Calculated Property
Cp,gas	985.73	J/mol×K	919.22	Calculated Property
Cp,gas	1017.55	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Alphacetylmethadol.

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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