Chemical Properties of 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester (CAS 17851-53-5)

InChI

InChI=1S/C16H22O4/c1-4-5-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3

InChI Key

UVIVWIFUPKGWGF-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

CCCCOC(=O)c1ccccc1C(=O)OCC(C)C

Molecular Weight¹

278.34

CAS

17851-53-5

Other Names

• Phthalic acid, butyl isobutyl ester
• 1-Butyl 2-isobutyl phthalate
• 2-Methylpropyl butyl phthalate
• Butyl isobutyl phthalate

• 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).
• 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	0.8173		Relay (1.0) Calculated Property
ΔfH°gas	-753.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.06	kJ/mol	Joback Calculated Property
ΔvapH°	80.94	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	3.456		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Pc	1707.53	kPa	Joback Calculated Property
Inp	[1891.00; 1973.00]
Inp	1892.00		NIST
Inp	1961.00		NIST
Inp	1973.00		NIST
Inp	1891.00		NIST
Inp	1900.00		NIST
Inp	1924.00		NIST
Inp	1944.00		NIST
Inp	1944.00		NIST
Inp	1900.00		NIST
Inp	1892.00		NIST
Inp	1961.00		NIST
Inp	1944.00		NIST
Tboil	602.69	K	Relay (1.0) Calculated Property
Tc	793.33	K	Relay (1.0) Calculated Property
Tfus	238.25	K	Relay (1.0) Calculated Property
Vc	0.854	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy 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	[637.92; 717.18]	J/mol×K	[713.34; 913.98]
Cp,gas	637.92	J/mol×K	713.34	Joback Calculated Property
Cp,gas	653.76	J/mol×K	746.78	Joback Calculated Property
Cp,gas	668.53	J/mol×K	780.22	Joback Calculated Property
Cp,gas	682.24	J/mol×K	813.66	Joback Calculated Property
Cp,gas	694.91	J/mol×K	847.10	Joback Calculated Property
Cp,gas	706.55	J/mol×K	880.54	Joback Calculated Property
Cp,gas	717.18	J/mol×K	913.98	Joback Calculated Property
η	[0.0000686; 0.0017541]	Pa×s	[378.68; 713.34]
η	0.0017541	Pa×s	378.68	Joback Calculated Property
η	0.0007225	Pa×s	434.46	Joback Calculated Property
η	0.0003641	Pa×s	490.23	Joback Calculated Property
η	0.0002111	Pa×s	546.01	Joback Calculated Property
η	0.0001354	Pa×s	601.79	Joback Calculated Property
η	0.0000936	Pa×s	657.56	Joback Calculated Property
η	0.0000686	Pa×s	713.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzenedicarboxylic acid, butyl 2-methylpropyl ester.

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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