Chemical Properties of Dibutyl isophthalate (CAS 3126-90-7)

InChI

InChI=1S/C16H22O4/c1-3-5-10-19-15(17)13-8-7-9-14(12-13)16(18)20-11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3

InChI Key

GOPWOUQJIMLDDM-UHFFFAOYSA-N

Formula

C16H22O4

SMILES

CCCCOC(=O)c1cccc(C(=O)OCCCC)c1

Molecular Weight¹

278.34

CAS

3126-90-7

Other Names

• 1,3-Benzenedicarboxylic acid, dibutyl ester
• Isophthalic acid, dibutyl 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).
• 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	0.8667		Relay (1.0) Calculated Property
ΔfH°gas	-762.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.59	kJ/mol	Joback Calculated Property
ΔvapH°	81.91	kJ/mol	Relay (1.0) Calculated Property
IE	9.23	eV	Relay (1.0) Calculated Property
log10WS	-4.75		Relay (1.0) Calculated Property
logPoct/wat	3.600		Crippen Calculated Property
McVol	227.420	ml/mol	McGowan Calculated Property
Pc	1696.30	kPa	Joback Calculated Property
Inp	[1996.00; 2030.00]
Inp	2025.00		NIST
Inp	2025.00		NIST
Inp	2030.00		NIST
Inp	1996.00		NIST
Inp	2025.00		NIST
Inp	2030.00		NIST
Inp	2025.00		NIST
Inp	1996.00		NIST
Tboil	605.46	K	Relay (1.0) Calculated Property
Tc	796.69	K	Relay (1.0) Calculated Property
Tfus	271.43	K	Relay (1.0) Calculated Property
Vc	0.860	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	[637.41; 715.71]	J/mol×K	[713.78; 911.36]
Cp,gas	637.41	J/mol×K	713.78	Joback Calculated Property
Cp,gas	652.98	J/mol×K	746.71	Joback Calculated Property
Cp,gas	667.53	J/mol×K	779.64	Joback Calculated Property
Cp,gas	681.06	J/mol×K	812.57	Joback Calculated Property
Cp,gas	693.59	J/mol×K	845.50	Joback Calculated Property
Cp,gas	705.14	J/mol×K	878.43	Joback Calculated Property
Cp,gas	715.71	J/mol×K	911.36	Joback Calculated Property
η	[0.0000742; 0.0014002]	Pa×s	[393.68; 713.78]
η	0.0014002	Pa×s	393.68	Joback Calculated Property
η	0.0006408	Pa×s	447.03	Joback Calculated Property
η	0.0003464	Pa×s	500.38	Joback Calculated Property
η	0.0002109	Pa×s	553.73	Joback Calculated Property
η	0.0001400	Pa×s	607.08	Joback Calculated Property
η	0.0000994	Pa×s	660.43	Joback Calculated Property
η	0.0000742	Pa×s	713.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dibutyl isophthalate.

Sources

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

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