Chemical Properties of 2-Pyrazoline, 3-butyl-5,5-dimethyl, N-acetyl

InChI

InChI=1S/C11H20N2O/c1-5-6-7-10-8-11(3,4)13(12-10)9(2)14/h5-8H2,1-4H3

InChI Key

BWZRQTBISYLORC-UHFFFAOYSA-N

Formula

C11H20N2O

SMILES

CCCCC1=NN(C(C)=O)C(C)(C)C1

Molecular Weight¹

196.29

• 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	0.5508		Relay (1.0) Calculated Property
ΔfG°	87.81	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-196.47	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	66.55	kJ/mol	Relay (1.0) Calculated Property
IE	8.15	eV	Relay (1.0) Calculated Property
log10WS	-1.94		Relay (1.0) Calculated Property
logPoct/wat	2.563		Crippen Calculated Property
McVol	172.220	ml/mol	McGowan Calculated Property
Pc	2322.09	kPa	Relay (1.0-beta) Calculated Property
Inp	[1402.00; 1402.00]
Inp	1402.00		NIST
Inp	1402.00		NIST
Tboil	511.30	K	Relay (1.0) Calculated Property
Tc	727.38	K	Relay (1.0) Calculated Property
Tfus	307.85	K	Relay (1.0) Calculated Property
Vc	0.639	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Pyrazoline, 3-butyl-5,5-dimethyl, N-acetyl.

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

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