Chemical Properties of Bis(3-oxobutan-2-yl) phthalate

InChI

InChI=1S/C16H18O6/c1-9(17)11(3)21-15(19)13-7-5-6-8-14(13)16(20)22-12(4)10(2)18/h5-8,11-12H,1-4H3

InChI Key

SPKUAVROPJEOQR-UHFFFAOYSA-N

Formula

C16H18O6

SMILES

CC(=O)C(C)OC(=O)c1ccccc1C(=O)OC(C)C(C)=O

Molecular Weight¹

306.31

Other Names

• 1,2-Benzenedicarboxylic acid, bis(3-oxobutan-2-yl) ester
• Bis(3-oxobutan-2-yl)-1,2-benzenedicarboxylate

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1015.88	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.74	kJ/mol	Joback Calculated Property
ΔvapH°	84.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.00	eV	Relay (1.0) Calculated Property
log10WS	-2.46		Relay (1.0) Calculated Property
logPoct/wat	1.955		Crippen Calculated Property
McVol	230.560	ml/mol	McGowan Calculated Property
Pc	1913.58	kPa	Joback Calculated Property
Inp	[2101.00; 2101.00]
Inp	2101.00		NIST
Inp	2101.00		NIST
Tboil	590.36	K	Relay (1.0) Calculated Property
Tfus	355.02	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[669.67; 724.98]	J/mol×K	[820.64; 1037.08]
Cp,gas	669.67	J/mol×K	820.64	Joback Calculated Property
Cp,gas	681.91	J/mol×K	856.71	Joback Calculated Property
Cp,gas	692.92	J/mol×K	892.79	Joback Calculated Property
Cp,gas	702.73	J/mol×K	928.86	Joback Calculated Property
Cp,gas	711.33	J/mol×K	964.93	Joback Calculated Property
Cp,gas	718.74	J/mol×K	1001.00	Joback Calculated Property
Cp,gas	724.98	J/mol×K	1037.08	Joback Calculated Property
η	[0.0000577; 0.0011058]	Pa×s	[463.54; 820.64]
η	0.0011058	Pa×s	463.54	Joback Calculated Property
η	0.0005108	Pa×s	523.06	Joback Calculated Property
η	0.0002763	Pa×s	582.57	Joback Calculated Property
η	0.0001675	Pa×s	642.09	Joback Calculated Property
η	0.0001105	Pa×s	701.61	Joback Calculated Property
η	0.0000778	Pa×s	761.12	Joback Calculated Property
η	0.0000577	Pa×s	820.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Bis(3-oxobutan-2-yl) phthalate.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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