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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfG°	-338.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-535.91	kJ/mol	Joback Calculated Property
ΔfusH°	26.47	kJ/mol	Joback Calculated Property
ΔvapH°	67.89	kJ/mol	Joback Calculated Property
log10WS	-2.49		Crippen Calculated Property
logPoct/wat	1.635		Crippen Calculated Property
McVol	166.760	ml/mol	McGowan Calculated Property
Pc	2823.32	kPa	Joback Calculated Property
Inp	[1650.00; 1650.00]
Inp	1650.00		NIST
Inp	1650.00		NIST
Tboil	689.65	K	Joback Calculated Property
Tc	910.24	K	Joback Calculated Property
Tfus	435.96	K	Joback Calculated Property
Vc	0.635	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[425.69; 486.07]	J/mol×K	[689.65; 910.24]
Cp,gas	425.69	J/mol×K	689.65	Joback Calculated Property
Cp,gas	437.84	J/mol×K	726.41	Joback Calculated Property
Cp,gas	449.14	J/mol×K	763.18	Joback Calculated Property
Cp,gas	459.59	J/mol×K	799.94	Joback Calculated Property
Cp,gas	469.22	J/mol×K	836.71	Joback Calculated Property
Cp,gas	478.04	J/mol×K	873.47	Joback Calculated Property
Cp,gas	486.07	J/mol×K	910.24	Joback Calculated Property
η	[0.0001928; 0.0013238]	Pa×s	[435.96; 689.65]
η	0.0013238	Pa×s	435.96	Joback Calculated Property
η	0.0008332	Pa×s	478.24	Joback Calculated Property
η	0.0005654	Pa×s	520.52	Joback Calculated Property
η	0.0004066	Pa×s	562.81	Joback Calculated Property
η	0.0003063	Pa×s	605.09	Joback Calculated Property
η	0.0002394	Pa×s	647.37	Joback Calculated Property
η	0.0001928	Pa×s	689.65	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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