Chemical Properties of Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester

InChI

InChI=1S/C21H26O4/c1-6-12-24-20(22)17-8-7-9-18(14-17)21(23)25-19(13-16(4)5)11-10-15(2)3/h7-9,14,16,19H,2,6,12-13H2,1,3-5H3

InChI Key

DSSCKIMHICUIQX-UHFFFAOYSA-N

Formula

C21H26O4

SMILES

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

Molecular Weight¹

342.43

• 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°	38.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-363.93	kJ/mol	Joback Calculated Property
ΔfusH°	42.86	kJ/mol	Joback Calculated Property
ΔvapH°	84.38	kJ/mol	Joback Calculated Property
log10WS	-6.08		Crippen Calculated Property
logPoct/wat	4.404		Crippen Calculated Property
McVol	284.970	ml/mol	McGowan Calculated Property
Pc	1475.88	kPa	Joback Calculated Property
Inp	[2410.00; 2410.00]
Inp	2410.00		NIST
Inp	2410.00		NIST
Tboil	868.80	K	Joback Calculated Property
Tc	1089.27	K	Joback Calculated Property
Tfus	570.07	K	Joback Calculated Property
Vc	1.083	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[857.54; 932.62]	J/mol×K	[868.80; 1089.27]
Cp,gas	857.54	J/mol×K	868.80	Joback Calculated Property
Cp,gas	873.10	J/mol×K	905.55	Joback Calculated Property
Cp,gas	887.40	J/mol×K	942.29	Joback Calculated Property
Cp,gas	900.47	J/mol×K	979.04	Joback Calculated Property
Cp,gas	912.34	J/mol×K	1015.78	Joback Calculated Property
Cp,gas	923.04	J/mol×K	1052.53	Joback Calculated Property
Cp,gas	932.62	J/mol×K	1089.27	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2,7-dimethyloct-7-en-5-yn-4-yl propyl ester.

Sources

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

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