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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.86	kJ/mol	Joback 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
Tfus	386.00	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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 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	[440.52; 507.09]	J/mol×K	[649.41; 877.42]
Cp,gas	440.52	J/mol×K	649.41	Joback Calculated Property
Cp,gas	453.90	J/mol×K	687.41	Joback Calculated Property
Cp,gas	466.28	J/mol×K	725.41	Joback Calculated Property
Cp,gas	477.73	J/mol×K	763.42	Joback Calculated Property
Cp,gas	488.30	J/mol×K	801.42	Joback Calculated Property
Cp,gas	498.07	J/mol×K	839.42	Joback Calculated Property
Cp,gas	507.09	J/mol×K	877.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Buturon.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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.
These property values are available through the Cheméo API. A free account gives you an access key.