Chemical Properties of 1-(4-Carbomethoxyphenyl)-1,2-butanedione

InChI

InChI=1S/C12H12O4/c1-3-10(13)11(14)8-4-6-9(7-5-8)12(15)16-2/h4-7H,3H2,1-2H3

InChI Key

GIGJHMZMJPJVOR-UHFFFAOYSA-N

Formula

C12H12O4

SMILES

CCC(=O)C(=O)c1ccc(C(=O)OC)cc1

Molecular Weight¹

220.22

Other Names

• 4 -methyl-«alpha»-pyrrolidinobutyrophenone-M (carboxy-desamino-oxo-) methyl

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.6768		Relay (1.0) Calculated Property
ΔfH°gas	-604.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.06	kJ/mol	Joback Calculated Property
ΔvapH°	83.75	kJ/mol	Relay (1.0) Calculated Property
IE	9.40	eV	Relay (1.0) Calculated Property
log10WS	-2.87		Relay (1.0) Calculated Property
logPoct/wat	1.635		Crippen Calculated Property
McVol	166.760	ml/mol	McGowan Calculated Property
Pc	2704.22	kPa	Joback Calculated Property
Inp	[1650.00; 1650.00]
Inp	1650.00		NIST
Inp	1650.00		NIST
Tboil	568.51	K	Relay (1.0) Calculated Property
Tc	786.13	K	Relay (1.0) Calculated Property
Tfus	385.14	K	Relay (1.0) Calculated Property
Vc	0.620	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[422.67; 483.75]	J/mol×K	[671.78; 890.53]
Cp,gas	422.67	J/mol×K	671.78	Joback Calculated Property
Cp,gas	435.06	J/mol×K	708.24	Joback Calculated Property
Cp,gas	446.54	J/mol×K	744.70	Joback Calculated Property
Cp,gas	457.13	J/mol×K	781.16	Joback Calculated Property
Cp,gas	466.86	J/mol×K	817.62	Joback Calculated Property
Cp,gas	475.72	J/mol×K	854.08	Joback Calculated Property
Cp,gas	483.75	J/mol×K	890.53	Joback Calculated Property
η	[0.0001727; 0.0016290]	Pa×s	[406.13; 671.78]
η	0.0016290	Pa×s	406.13	Joback Calculated Property
η	0.0009326	Pa×s	450.41	Joback Calculated Property
η	0.0005899	Pa×s	494.68	Joback Calculated Property
η	0.0004023	Pa×s	538.96	Joback Calculated Property
η	0.0002908	Pa×s	583.23	Joback Calculated Property
η	0.0002200	Pa×s	627.50	Joback Calculated Property
η	0.0001727	Pa×s	671.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1-(4-Carbomethoxyphenyl)-1,2-butanedione.

Sources

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

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