Chemical Properties of Isophthalic acid, but-3-yn-2-yl isobutyl ester

InChI

InChI=1S/C16H18O4/c1-5-12(4)20-16(18)14-8-6-7-13(9-14)15(17)19-10-11(2)3/h1,6-9,11-12H,10H2,2-4H3

InChI Key

CBSBBSDTGUIQRQ-UHFFFAOYSA-N

Formula

C16H18O4

SMILES

C#CC(C)OC(=O)c1cccc(C(=O)OCC(C)C)c1

Molecular Weight¹

274.31

• 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).
• 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
ΔfG°	-63.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-356.77	kJ/mol	Joback Calculated Property
ΔfusH°	32.35	kJ/mol	Joback Calculated Property
ΔvapH°	71.54	kJ/mol	Joback Calculated Property
log10WS	-4.13		Crippen Calculated Property
logPoct/wat	2.678		Crippen Calculated Property
McVol	218.820	ml/mol	McGowan Calculated Property
Pc	2100.34	kPa	Joback Calculated Property
Inp	[1972.00; 1972.00]
Inp	1972.00		NIST
Inp	1972.00		NIST
Tboil	738.96	K	Joback Calculated Property
Tc	957.79	K	Joback Calculated Property
Tfus	470.31	K	Joback Calculated Property
Vc	0.822	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[598.92; 671.66]	J/mol×K	[738.96; 957.79]
Cp,gas	598.92	J/mol×K	738.96	Joback Calculated Property
Cp,gas	613.58	J/mol×K	775.43	Joback Calculated Property
Cp,gas	627.20	J/mol×K	811.90	Joback Calculated Property
Cp,gas	639.80	J/mol×K	848.38	Joback Calculated Property
Cp,gas	651.39	J/mol×K	884.85	Joback Calculated Property
Cp,gas	662.01	J/mol×K	921.32	Joback Calculated Property
Cp,gas	671.66	J/mol×K	957.79	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, but-3-yn-2-yl isobutyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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