Chemical Properties of Butylone (CAS 802575-11-7)

InChI

InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3

InChI Key

CGKQZIULZRXRRJ-UHFFFAOYSA-N

Formula

C12H15NO3

SMILES

CCC(NC)C(=O)c1ccc2c(c1)OCO2

Molecular Weight¹

221.25

CAS

802575-11-7

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.30	kJ/mol	Joback Calculated Property
log10WS	-1.96		Relay (1.0) Calculated Property
logPoct/wat	1.596		Crippen Calculated Property
McVol	168.610	ml/mol	McGowan Calculated Property
Inp	[1803.80; 1803.80]
Inp	1803.80		NIST
Inp	1803.80		NIST
Tboil	585.54	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, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[461.56; 530.33]	J/mol×K	[679.71; 903.77]
Cp,gas	461.56	J/mol×K	679.71	Joback Calculated Property
Cp,gas	475.15	J/mol×K	717.05	Joback Calculated Property
Cp,gas	487.79	J/mol×K	754.40	Joback Calculated Property
Cp,gas	499.57	J/mol×K	791.74	Joback Calculated Property
Cp,gas	510.53	J/mol×K	829.08	Joback Calculated Property
Cp,gas	520.77	J/mol×K	866.42	Joback Calculated Property
Cp,gas	530.33	J/mol×K	903.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butylone.

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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