Chemical Properties of 4,5,6,7-Tetrahydropyrazolo[1,5-d][1,2,4]-triazin-4-one, 2,6-dimethyl-7,7-pentamethylene

InChI

InChI=1S/C12H20N4O/c1-9-8-10-11(17)14-15(2)12(16(10)13-9)6-4-3-5-7-12/h10H,3-8H2,1-2H3,(H,14,17)

InChI Key

MOZSDTSHKOXRJU-UHFFFAOYSA-N

Formula

C12H20N4O

SMILES

CC1=NN2C(C1)C(=O)NN(C)C21CCCCC1

Molecular Weight¹

236.31

• 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	0.5056		Relay (... Calculated Property
ΔfG°	231.92	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-8.94	kJ/mol	Relay (... Calculated Property
ΔvapH°	92.35	kJ/mol	Relay (... Calculated Property
IE	7.33	eV	Relay (... Calculated Property
log10WS	-1.85		Relay (... Calculated Property
logPoct/wat	1.074		Crippen Calculated Property
McVol	184.550	ml/mol	McGowan Calculated Property
Pc	2609.90	kPa	Relay (... Calculated Property ⚠️
Inp	[1983.00; 1983.00]
Inp	1983.00		NIST
Inp	1983.00		NIST
Tboil	591.49	K	Relay (... Calculated Property
Tc	891.28	K	Relay (... Calculated Property
Tfus	466.88	K	Relay (... Calculated Property
Vc	0.645	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 4,5,6,7-Tetrahydropyrazolo[1,5-d][1,2,4]-triazin-4-one, 2,6-dimethyl-7,7-pentamethylene.

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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