Chemical Properties of Isophthalic acid, hex-4-yn-3-yl hexyl ester

InChI

InChI=1S/C20H26O4/c1-4-7-8-9-14-23-19(21)16-12-10-13-17(15-16)20(22)24-18(6-3)11-5-2/h10,12-13,15,18H,4,6-9,14H2,1-3H3

InChI Key

XBFDISZTYYNSMM-UHFFFAOYSA-N

Formula

C20H26O4

SMILES

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

Molecular Weight¹

330.42

• 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	0.8496		Relay (1.0) Calculated Property
ΔfG°	-47.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-568.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.38	kJ/mol	Joback Calculated Property
ΔvapH°	91.33	kJ/mol	Relay (1.0) Calculated Property
IE	9.02	eV	Relay (1.0) Calculated Property
log10WS	-5.61		Relay (1.0) Calculated Property
logPoct/wat	4.382		Crippen Calculated Property
McVol	275.180	ml/mol	McGowan Calculated Property
Pc	1523.50	kPa	Joback Calculated Property
Inp	[2496.00; 2496.00]
Inp	2496.00		NIST
Inp	2496.00		NIST
Tboil	627.12	K	Relay (1.0) Calculated Property
Tc	843.48	K	Relay (1.0) Calculated Property
Tfus	301.23	K	Relay (1.0) Calculated Property
Vc	0.989	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[826.60; 902.38]	J/mol×K	[849.80; 1064.28]
Cp,gas	826.60	J/mol×K	849.80	Joback Calculated Property
Cp,gas	842.18	J/mol×K	885.55	Joback Calculated Property
Cp,gas	856.55	J/mol×K	921.29	Joback Calculated Property
Cp,gas	869.73	J/mol×K	957.04	Joback Calculated Property
Cp,gas	881.75	J/mol×K	992.79	Joback Calculated Property
Cp,gas	892.63	J/mol×K	1028.53	Joback Calculated Property
Cp,gas	902.38	J/mol×K	1064.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, hex-4-yn-3-yl hexyl ester.

Sources

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

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