Chemical Properties of Isophthalic acid, isobutyl 3-phenylpropyl ester

InChI

InChI=1S/C21H24O4/c1-16(2)15-25-21(23)19-12-6-11-18(14-19)20(22)24-13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14,16H,7,10,13,15H2,1-2H3

InChI Key

XLLNTTQYUFZBFX-UHFFFAOYSA-N

Formula

C21H24O4

SMILES

CC(C)COC(=O)c1cccc(C(=O)OCCCc2ccccc2)c1

Molecular Weight¹

340.41

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.8996		Relay (1.0) Calculated Property
ΔfusH°	39.89	kJ/mol	Joback Calculated Property
ΔvapH°	102.36	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-5.52		Relay (1.0) Calculated Property
logPoct/wat	4.289		Crippen Calculated Property
McVol	274.110	ml/mol	McGowan Calculated Property
Pc	1616.77	kPa	Joback Calculated Property
Inp	[2742.00; 2742.00]
Inp	2742.00		NIST
Inp	2742.00		NIST
Tboil	677.70	K	Relay (1.0) Calculated Property
Tc	901.64	K	Relay (1.0) Calculated Property
Tfus	308.84	K	Relay (1.0) Calculated Property
Vc	1.014	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[839.84; 907.00]	J/mol×K	[890.36; 1115.31]
Cp,gas	839.84	J/mol×K	890.36	Joback Calculated Property
Cp,gas	854.24	J/mol×K	927.85	Joback Calculated Property
Cp,gas	867.30	J/mol×K	965.34	Joback Calculated Property
Cp,gas	879.07	J/mol×K	1002.83	Joback Calculated Property
Cp,gas	889.58	J/mol×K	1040.32	Joback Calculated Property
Cp,gas	898.87	J/mol×K	1077.81	Joback Calculated Property
Cp,gas	907.00	J/mol×K	1115.31	Joback Calculated Property
η	[0.0000447; 0.0005174]	Pa×s	[521.11; 890.36]
η	0.0005174	Pa×s	521.11	Joback Calculated Property
η	0.0002773	Pa×s	582.65	Joback Calculated Property
η	0.0001674	Pa×s	644.19	Joback Calculated Property
η	0.0001104	Pa×s	705.74	Joback Calculated Property
η	0.0000778	Pa×s	767.28	Joback Calculated Property
η	0.0000577	Pa×s	828.82	Joback Calculated Property
η	0.0000447	Pa×s	890.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl 3-phenylpropyl 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.