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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	80.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-249.41	kJ/mol	Joback Calculated Property
ΔfusH°	32.64	kJ/mol	Joback Calculated Property
ΔvapH°	73.32	kJ/mol	Joback Calculated Property
log10WS	-2.39		Crippen Calculated Property
logPoct/wat	1.671		Crippen Calculated Property
McVol	197.670	ml/mol	McGowan Calculated Property
Pc	2436.25	kPa	Joback Calculated Property
Inp	[1988.00; 1988.00]
Inp	1988.00		NIST
Inp	1988.00		NIST
Tboil	727.05	K	Joback Calculated Property
Tc	941.53	K	Joback Calculated Property
Tfus	468.29	K	Joback Calculated Property
Vc	0.738	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[561.24; 634.78]	J/mol×K	[727.05; 941.53]
Cp,gas	561.24	J/mol×K	727.05	Joback Calculated Property
Cp,gas	575.84	J/mol×K	762.80	Joback Calculated Property
Cp,gas	589.47	J/mol×K	798.54	Joback Calculated Property
Cp,gas	602.15	J/mol×K	834.29	Joback Calculated Property
Cp,gas	613.91	J/mol×K	870.04	Joback Calculated Property
Cp,gas	624.78	J/mol×K	905.78	Joback Calculated Property
Cp,gas	634.78	J/mol×K	941.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to Metabutethamine.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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