Chemical Properties of 4-(4-Methoxycarbonyl-butyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid methyl ester

InChI

InChI=1S/C11H18N2O4/c1-16-9(14)6-4-3-5-8-7-12-13-10(8)11(15)17-2/h8,12H,3-7H2,1-2H3

InChI Key

UQSAMDBHMYOZNC-UHFFFAOYSA-N

Formula

C11H18N2O4

SMILES

COC(=O)CCCCC1CNN=C1C(=O)OC

Molecular Weight¹

242.27

• 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).
• 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	0.7232		Relay (... Calculated Property
ΔfG°	-164.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-611.22	kJ/mol	Relay (... Calculated Property
ΔfusH°	39.32	kJ/mol	Joback Calculated Property
ΔvapH°	88.73	kJ/mol	Relay (... Calculated Property
IE	8.54	eV	Relay (... Calculated Property
log10WS	-1.63		Relay (... Calculated Property
logPoct/wat	0.468		Crippen Calculated Property
McVol	185.530	ml/mol	McGowan Calculated Property
Pc	2616.41	kPa	Joback Calculated Property
Inp	[1923.00; 1923.00]
Inp	1923.00		NIST
Inp	1923.00		NIST
Tboil	572.88	K	Relay (... Calculated Property
Tc	804.32	K	Relay (... Calculated Property
Tfus	355.92	K	Relay (... Calculated Property
Vc	0.671	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[547.69; 622.83]	J/mol×K	[725.33; 939.25]
Cp,gas	547.69	J/mol×K	725.33	Joback Calculated Property
Cp,gas	562.93	J/mol×K	760.98	Joback Calculated Property
Cp,gas	577.12	J/mol×K	796.64	Joback Calculated Property
Cp,gas	590.23	J/mol×K	832.29	Joback Calculated Property
Cp,gas	602.23	J/mol×K	867.94	Joback Calculated Property
Cp,gas	613.10	J/mol×K	903.60	Joback Calculated Property
Cp,gas	622.83	J/mol×K	939.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-(4-Methoxycarbonyl-butyl)-4,5-dihydro-1H-pyrazole-3-carboxylic acid methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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