Chemical Properties of Isophthalic acid, butyl 3-methylbut-2-en-1-yl ester

InChI

InChI=1S/C17H22O4/c1-4-5-10-20-16(18)14-7-6-8-15(12-14)17(19)21-11-9-13(2)3/h6-9,12H,4-5,10-11H2,1-3H3

InChI Key

LYUXCDUQXBMZRN-UHFFFAOYSA-N

Formula

C17H22O4

SMILES

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

Molecular Weight¹

290.35

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.7983		Relay (1.0) Calculated Property
ΔfG°	-201.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-691.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.90	kJ/mol	Joback Calculated Property
ΔvapH°	83.40	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-5.00		Relay (1.0) Calculated Property
logPoct/wat	3.766		Crippen Calculated Property
McVol	237.210	ml/mol	McGowan Calculated Property
Pc	1758.02	kPa	Joback Calculated Property
Inp	[2235.00; 2235.00]
Inp	2235.00		NIST
Inp	2235.00		NIST
Tboil	615.35	K	Relay (1.0) Calculated Property
Tc	806.70	K	Relay (1.0) Calculated Property
Tfus	283.90	K	Relay (1.0) Calculated Property
Vc	0.866	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[678.98; 754.88]	J/mol×K	[776.64; 985.28]
Cp,gas	678.98	J/mol×K	776.64	Joback Calculated Property
Cp,gas	694.05	J/mol×K	811.41	Joback Calculated Property
Cp,gas	708.12	J/mol×K	846.19	Joback Calculated Property
Cp,gas	721.21	J/mol×K	880.96	Joback Calculated Property
Cp,gas	733.34	J/mol×K	915.73	Joback Calculated Property
Cp,gas	744.56	J/mol×K	950.50	Joback Calculated Property
Cp,gas	754.88	J/mol×K	985.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 3-methylbut-2-en-1-yl ester.

Sources

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

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