Chemical Properties of Butylone M (demethylenyl, 3-O-methyl), 2Ac

InChI

InChI=1S/C16H21NO5/c1-6-13(17(4)10(2)18)16(20)12-7-8-14(22-11(3)19)15(9-12)21-5/h7-9,13H,6H2,1-5H3

InChI Key

OSIBURBXMQMLCX-UHFFFAOYSA-N

Formula

C16H21NO5

SMILES

CCC(C(=O)c1ccc(OC(C)=O)c(OC)c1)N(C)C(C)=O

Molecular Weight¹

307.34

• 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.
• 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°	37.13	kJ/mol	Joback Calculated Property
logPoct/wat	2.060		Crippen Calculated Property
McVol	238.970	ml/mol	McGowan Calculated Property
Inp	[2250.00; 2250.00]
Inp	2250.00		NIST
Inp	2250.00		NIST
Tboil	621.28	K	Relay (1.0) Calculated Property
Tfus	384.93	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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[704.62; 770.09]	J/mol×K	[820.57; 1031.04]
Cp,gas	704.62	J/mol×K	820.57	Joback Calculated Property
Cp,gas	718.19	J/mol×K	855.65	Joback Calculated Property
Cp,gas	730.68	J/mol×K	890.73	Joback Calculated Property
Cp,gas	742.10	J/mol×K	925.80	Joback Calculated Property
Cp,gas	752.47	J/mol×K	960.88	Joback Calculated Property
Cp,gas	761.79	J/mol×K	995.96	Joback Calculated Property
Cp,gas	770.09	J/mol×K	1031.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butylone M (demethylenyl, 3-O-methyl), 2Ac.

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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