Chemical Properties of Metabutethamine

InChI

InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3

InChI Key

BXMFKNRZTLNAFY-UHFFFAOYSA-N

Formula

C13H20N2O2

SMILES

CC(C)CNCCOC(=O)c1cccc(N)c1

Molecular Weight¹

236.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• 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
ΔfH°gas	-353.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.22	kJ/mol	Joback Calculated Property
IE	8.01	eV	Relay (1.0) Calculated Property
log10WS	-2.45		Relay (1.0) Calculated Property
logPoct/wat	1.671		Crippen Calculated Property
McVol	197.670	ml/mol	McGowan Calculated Property
Pc	2340.56	kPa	Joback Calculated Property
Inp	[1988.00; 1988.00]
Inp	1988.00		NIST
Inp	1988.00		NIST
Tboil	631.66	K	Relay (1.0) Calculated Property
Tfus	328.62	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, 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	[279.14; 649.95]	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			4.73000e-01
Coefficient B			1.18964e+00
Coefficient C			-6.48160e-04
Coefficient D			1.08000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	279.14	J/mol×K	273.00	Calculated Property
Cp,gas	345.00	J/mol×K	353.78	Calculated Property
Cp,gas	403.90	J/mol×K	434.56	Calculated Property
Cp,gas	456.18	J/mol×K	515.33	Calculated Property
Cp,gas	502.19	J/mol×K	596.11	Calculated Property
Cp,gas	542.25	J/mol×K	676.89	Calculated Property
Cp,gas	576.72	J/mol×K	757.67	Calculated Property
Cp,gas	605.93	J/mol×K	838.44	Calculated Property
Cp,gas	630.23	J/mol×K	919.22	Calculated Property
Cp,gas	649.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Metabutethamine.

Sources

• Cheméo Relay (1.0)
• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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