Chemical Properties of Pyrazol, 3(5)-butyl-5(3)-methyl, 1-benzoyl

InChI

InChI=1S/C15H18N2O/c1-3-4-10-14-11-12(2)17(16-14)15(18)13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3

InChI Key

XWYRSEQDTKROAV-UHFFFAOYSA-N

Formula

C15H18N2O

SMILES

CCCCc1cc(C)n(C(=O)c2ccccc2)n1

Molecular Weight¹

242.32

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• 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
ω	0.7028		Relay (... Calculated Property
ΔfG°	223.87	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-0.58	kJ/mol	Relay (... Calculated Property
ΔvapH°	87.93	kJ/mol	Relay (... Calculated Property
IE	8.60	eV	Relay (... Calculated Property
log10WS	-3.34		Relay (... Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	200.520	ml/mol	McGowan Calculated Property
Pc	2156.33	kPa	Relay (... Calculated Property ⚠️
Inp	[1873.00; 1873.00]
Inp	1873.00		NIST
Inp	1873.00		NIST
Tboil	621.33	K	Relay (... Calculated Property
Tc	862.22	K	Relay (... Calculated Property
Tfus	346.38	K	Relay (... Calculated Property
Vc	0.761	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrazol, 3(5)-butyl-5(3)-methyl, 1-benzoyl.

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
• 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.