Chemical Properties of Isophthalic acid, isobutyl neopentyl ester

InChI

InChI=1S/C17H24O4/c1-12(2)10-20-15(18)13-7-6-8-14(9-13)16(19)21-11-17(3,4)5/h6-9,12H,10-11H2,1-5H3

InChI Key

BDHFEBLVTOXLIJ-UHFFFAOYSA-N

Formula

C17H24O4

SMILES

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

Molecular Weight¹

292.37

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-816.45	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.24	kJ/mol	Joback Calculated Property
ΔvapH°	77.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.21	eV	Relay (1.0) Calculated Property
log10WS	-5.08		Relay (1.0) Calculated Property
logPoct/wat	3.702		Crippen Calculated Property
McVol	241.510	ml/mol	McGowan Calculated Property
Pc	1603.85	kPa	Joback Calculated Property
Inp	[2053.00; 2053.00]
Inp	2053.00		NIST
Inp	2053.00		NIST
Tboil	608.35	K	Relay (1.0) Calculated Property
Tc	799.74	K	Relay (1.0) Calculated Property
Tfus	321.08	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[695.32; 776.85]	J/mol×K	[732.99; 940.50]
Cp,gas	695.32	J/mol×K	732.99	Joback Calculated Property
Cp,gas	711.83	J/mol×K	767.57	Joback Calculated Property
Cp,gas	727.11	J/mol×K	802.16	Joback Calculated Property
Cp,gas	741.22	J/mol×K	836.74	Joback Calculated Property
Cp,gas	754.19	J/mol×K	871.33	Joback Calculated Property
Cp,gas	766.05	J/mol×K	905.91	Joback Calculated Property
Cp,gas	776.85	J/mol×K	940.50	Joback Calculated Property
η	[0.0000495; 0.0016324]	Pa×s	[392.37; 732.99]
η	0.0016324	Pa×s	392.37	Joback Calculated Property
η	0.0006309	Pa×s	449.14	Joback Calculated Property
η	0.0003018	Pa×s	505.91	Joback Calculated Property
η	0.0001676	Pa×s	562.68	Joback Calculated Property
η	0.0001036	Pa×s	619.45	Joback Calculated Property
η	0.0000695	Pa×s	676.22	Joback Calculated Property
η	0.0000495	Pa×s	732.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, isobutyl neopentyl ester.

Sources

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

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