Chemical Properties of 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester (CAS 84-69-5)

InChI

InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3

InChI Key

MGWAVDBGNNKXQV-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C

Molecular Weight¹

278.34

CAS

84-69-5

Other Names

• 1,2-Benzenedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
• 1,2-Benzenedicarboxylic acid, di(2-methylpropyl) ester
• 1,2-benzenedicarboxylic acid bis(2-methylpropyl) ester
• 1,2-benzenedicarboxylic acid, diisobutyl ester
• Bis(2-methylpropyl) phthalate
• DIBP
• DIISOBUTYL ESTER
• Diisobutylester kyseliny ftalove
• Isobutyl-o-phthalate
• Kodaflex DIBP
• NSC 15316
• PHTHALIC ACID
• bis(2-methylpropyl) benzene-1,2-dicarboxylate
• di(2-methylpropyl) phthalate
• di(isobutyl) 1,2-benzenedicarboxylate
• di-2-methylpropyl phthalate
• di-iso-butyl phthalate
• diisobutyl 1,2-benzenedioate
• diisobutyl phthalate
• hexaplas M/1B
• isobutyl phthalate
• palatinol IC
• phthalic acid, diisobutyl ester

• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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	0.7915		Relay (1.0) Calculated Property
ΔfH°gas	-772.79	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.54	kJ/mol	Joback Calculated Property
ΔvapH°	77.36	kJ/mol	Relay (1.0) Calculated Property
IE	9.25	eV	Relay (1.0) Calculated Property
log10WS	-4.68		Aq. Solubility Prediction
logPoct/wat	3.312		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Pc	1718.88	kPa	Joback Calculated Property
Inp	[316.60; 1916.00]
Inp	1847.00		NIST
Inp	1863.00		NIST
Inp	1871.80		NIST
Inp	1868.00		NIST
Inp	1873.00		NIST
Inp	1867.50		NIST
Inp	1867.80		NIST
Inp	1870.90		NIST
Inp	1874.30		NIST
Inp	1876.00		NIST
Inp	1819.00		NIST
Inp	1862.00		NIST
Inp	1871.00		NIST
Inp	1865.00		NIST
Inp	1916.00		NIST
Inp	1869.00		NIST
Inp	1869.00		NIST
Inp	1877.00		NIST
Inp	1826.00		NIST
Inp	1819.00		NIST
Inp	1871.00		NIST
Inp	1881.00		NIST
Inp	1865.00		NIST
Inp	1908.00		NIST
Inp	1869.00		NIST
Inp	1897.00		NIST
Inp	1868.00		NIST
Inp	1875.00		NIST
Inp	1871.00		NIST
Inp	1873.00		NIST
Inp	1877.00		NIST
Inp	1866.00		NIST
Inp	1881.00		NIST
Inp	1847.00		NIST
Inp	1863.00		NIST
Inp	1853.00		NIST
Inp	1868.00		NIST
Inp	Outlier 316.60		NIST
Inp	Outlier 316.60		NIST
Inp	1847.00		NIST
Inp	1871.80		NIST
Inp	1870.90		NIST
Inp	1871.00		NIST
Inp	1863.00		NIST
Inp	1865.00		NIST
Inp	1826.00		NIST
I	[2526.00; 2592.00]
I	2536.00		NIST
I	2536.00		NIST
I	2526.00		NIST
I	Outlier 2592.00		NIST
I	2548.00		NIST
I	2548.00		NIST
Tboil	593.00 ± 4.00	K	NIST
Tc	788.36	K	Relay (1.0) Calculated Property
Tfus	268.73	K	Relay (1.0) Calculated Property
Vc	0.852	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	[638.44; 718.69]	J/mol×K	[712.90; 916.75]
Cp,gas	638.44	J/mol×K	712.90	Joback Calculated Property
Cp,gas	654.55	J/mol×K	746.87	Joback Calculated Property
Cp,gas	669.55	J/mol×K	780.85	Joback Calculated Property
Cp,gas	683.45	J/mol×K	814.82	Joback Calculated Property
Cp,gas	696.26	J/mol×K	848.80	Joback Calculated Property
Cp,gas	708.00	J/mol×K	882.77	Joback Calculated Property
Cp,gas	718.69	J/mol×K	916.75	Joback Calculated Property
η	[0.0000634; 0.0022635]	Pa×s	[363.68; 712.90]
η	0.0022635	Pa×s	363.68	Joback Calculated Property
η	0.0008270	Pa×s	421.88	Joback Calculated Property
η	0.0003857	Pa×s	480.09	Joback Calculated Property
η	0.0002121	Pa×s	538.29	Joback Calculated Property
η	0.0001311	Pa×s	596.49	Joback Calculated Property
η	0.0000883	Pa×s	654.70	Joback Calculated Property
η	0.0000634	Pa×s	712.90	Joback Calculated Property
Pvap	[4.10e-05; 0.22]	kPa	[313.15; 423.15]
Pvap	4.10e-05	kPa	313.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
Pvap	4.36e-04	kPa	333.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
Pvap	2.80e-03	kPa	353.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
Pvap	0.01	kPa	373.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
Pvap	0.04	kPa	393.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
Pvap	0.22	kPa	423.15	Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages

Similar Compounds

Find more compounds similar to 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester.

Mixtures

• 1,2-Benzenedicarboxylic acid, bis(2-methylpropyl) ester + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Aqueous solubility, vapor pressure and octanol-water partition coefficient of two phthalate isomers dibutyl phthalate and di-isobutyl phthalate contaminants of recycled food packages
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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