Chemical Properties of Isophthalic acid, butyl 2-isopropoxyphenyl ester

InChI

InChI=1S/C21H24O5/c1-4-5-13-24-20(22)16-9-8-10-17(14-16)21(23)26-19-12-7-6-11-18(19)25-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3

InChI Key

RNMVKEBHNRFUPV-UHFFFAOYSA-N

Formula

C21H24O5

SMILES

CCCCOC(=O)c1cccc(C(=O)Oc2ccccc2OC(C)C)c1

Molecular Weight¹

356.41

• 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	0.9550		Relay (1.0) Calculated Property
ΔfH°gas	-766.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.69	kJ/mol	Joback Calculated Property
ΔvapH°	99.11	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.91		Relay (1.0) Calculated Property
logPoct/wat	4.650		Crippen Calculated Property
McVol	279.980	ml/mol	McGowan Calculated Property
Pc	1575.95	kPa	Joback Calculated Property
Inp	[2690.00; 2690.00]
Inp	2690.00		NIST
Inp	2690.00		NIST
Tboil	659.70	K	Relay (1.0) Calculated Property
Tc	903.41	K	Relay (1.0) Calculated Property
Tfus	316.59	K	Relay (1.0) Calculated Property
Vc	1.042	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	[866.06; 925.45]	J/mol×K	[917.76; 1143.05]
Cp,gas	866.06	J/mol×K	917.76	Joback Calculated Property
Cp,gas	879.54	J/mol×K	955.31	Joback Calculated Property
Cp,gas	891.56	J/mol×K	992.86	Joback Calculated Property
Cp,gas	902.14	J/mol×K	1030.40	Joback Calculated Property
Cp,gas	911.31	J/mol×K	1067.95	Joback Calculated Property
Cp,gas	919.07	J/mol×K	1105.50	Joback Calculated Property
Cp,gas	925.45	J/mol×K	1143.05	Joback Calculated Property
η	[0.0000340; 0.0003177]	Pa×s	[555.86; 917.76]
η	0.0003177	Pa×s	555.86	Joback Calculated Property
η	0.0001825	Pa×s	616.18	Joback Calculated Property
η	0.0001157	Pa×s	676.49	Joback Calculated Property
η	0.0000790	Pa×s	736.81	Joback Calculated Property
η	0.0000572	Pa×s	797.13	Joback Calculated Property
η	0.0000433	Pa×s	857.44	Joback Calculated Property
η	0.0000340	Pa×s	917.76	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 2-isopropoxyphenyl 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.