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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.53; 503.00]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			1.25010e+01
Coefficient B			8.94640e-01
Coefficient C			-4.61160e-04
Coefficient D			5.70200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	223.53	J/mol×K	273.00	Calculated Property
Cp,gas	273.81	J/mol×K	353.78	Calculated Property
Cp,gas	318.87	J/mol×K	434.56	Calculated Property
Cp,gas	358.87	J/mol×K	515.33	Calculated Property
Cp,gas	394.01	J/mol×K	596.11	Calculated Property
Cp,gas	424.46	J/mol×K	676.89	Calculated Property
Cp,gas	450.41	J/mol×K	757.67	Calculated Property
Cp,gas	472.03	J/mol×K	838.44	Calculated Property
Cp,gas	489.50	J/mol×K	919.22	Calculated Property
Cp,gas	503.00	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0016290; 0.0002255]	Pa×s	[406.13; 623.37]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.20944e+01
Coefficient B			2.30462e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			406.13
Temperature range, max.			623.37
η	0.0016290	Pa×s	406.13	Calculated Property
η	0.0011849	Pa×s	430.27	Calculated Property
η	0.0008915	Pa×s	454.41	Calculated Property
η	0.0006902	Pa×s	478.54	Calculated Property
η	0.0005477	Pa×s	502.68	Calculated Property
η	0.0004440	Pa×s	526.82	Calculated Property
η	0.0003665	Pa×s	550.96	Calculated Property
η	0.0003075	Pa×s	575.10	Calculated Property
η	0.0002617	Pa×s	599.24	Calculated Property
η	0.0002255	Pa×s	623.37	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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