Chemical Properties of Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester

InChI

InChI=1S/C23H30O4/c1-6-8-15-26-22(24)19-11-9-12-20(16-19)23(25)27-21(14-13-17(3)4)18(5)10-7-2/h9,11-12,16,18,21H,3,6-8,10,15H2,1-2,4-5H3

InChI Key

GRBFCFIPCYCOPK-UHFFFAOYSA-N

Formula

C23H30O4

SMILES

C=C(C)C#CC(OC(=O)c1cccc(C(=O)OCCCC)c1)C(C)CCC

Molecular Weight¹

370.48

• 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°	54.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-405.21	kJ/mol	Joback Calculated Property
ΔfusH°	48.04	kJ/mol	Joback Calculated Property
ΔvapH°	88.83	kJ/mol	Joback Calculated Property
log10WS	-6.92		Crippen Calculated Property
logPoct/wat	5.185		Crippen Calculated Property
McVol	313.150	ml/mol	McGowan Calculated Property
Pc	1280.08	kPa	Joback Calculated Property
Inp	[2584.00; 2584.00]
Inp	2584.00		NIST
Inp	2584.00		NIST
Tboil	914.56	K	Joback Calculated Property
Tc	1133.78	K	Joback Calculated Property
Tfus	592.61	K	Joback Calculated Property
Vc	1.196	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[975.88; 1051.17]	J/mol×K	[914.56; 1133.78]
Cp,gas	975.88	J/mol×K	914.56	Joback Calculated Property
Cp,gas	991.59	J/mol×K	951.10	Joback Calculated Property
Cp,gas	1005.98	J/mol×K	987.63	Joback Calculated Property
Cp,gas	1019.10	J/mol×K	1024.17	Joback Calculated Property
Cp,gas	1030.98	J/mol×K	1060.71	Joback Calculated Property
Cp,gas	1041.66	J/mol×K	1097.24	Joback Calculated Property
Cp,gas	1051.17	J/mol×K	1133.78	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, butyl 2,6-dimethylnon-1-en-3-yn-5-yl ester.

Sources

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

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