Chemical Properties of Buturon

InChI

InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16)

InChI Key

BYYMILHAKOURNM-UHFFFAOYSA-N

Formula

C12H13ClN2O

SMILES

C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1

Molecular Weight¹

236.70

Other Names

• 1-but-3-yn-2-yl-3-(4-chlorophenyl)-1-methylurea

• ω : Acentric Factor.
• 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).
• 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).
• 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
ω	0.5258		Relay (1.0) Calculated Property
ΔfG°	432.89	kJ/mol	Joback Calculated Property
ΔfH°gas	64.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.86	kJ/mol	Joback Calculated Property
ΔvapH°	90.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	[-3.90; -3.90]
log10WS	-3.90		Aq. Solubility Prediction
log10WS	-3.90		Estimated Solubility
logPoct/wat	2.825		Crippen Calculated Property
McVol	181.350	ml/mol	McGowan Calculated Property
Pc	2887.40	kPa	Joback Calculated Property
Tboil	597.36	K	Relay (1.0) Calculated Property
Tc	849.21	K	Relay (1.0) Calculated Property
Tfus	395.38	K	Relay (1.0) Calculated Property
Vc	0.610	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[440.45; 507.03]	J/mol×K	[649.21; 877.15]
Cp,gas	440.45	J/mol×K	649.21	Joback Calculated Property
Cp,gas	453.83	J/mol×K	687.20	Joback Calculated Property
Cp,gas	466.21	J/mol×K	725.19	Joback Calculated Property
Cp,gas	477.66	J/mol×K	763.18	Joback Calculated Property
Cp,gas	488.23	J/mol×K	801.17	Joback Calculated Property
Cp,gas	498.00	J/mol×K	839.16	Joback Calculated Property
Cp,gas	507.03	J/mol×K	877.15	Joback Calculated Property

Similar Compounds

Find more compounds similar to Buturon.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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