Chemical Properties of Isophthalic acid, propyl tridec-2-ynyl ester

InChI

InChI=1S/C24H34O4/c1-3-5-6-7-8-9-10-11-12-13-14-19-28-24(26)22-17-15-16-21(20-22)23(25)27-18-4-2/h15-17,20H,3-12,18-19H2,1-2H3

InChI Key

QJCVBXCOHUVOLQ-UHFFFAOYSA-N

Formula

C24H34O4

SMILES

CCCCCCCCCCC#CCOC(=O)c1cccc(C(=O)OCCC)c1

Molecular Weight¹

386.52

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ω	1.0509		Relay (1.0) Calculated Property
ΔfusH°	63.43	kJ/mol	Joback Calculated Property
log10WS	-7.22		Relay (1.0) Calculated Property
logPoct/wat	5.944		Crippen Calculated Property
McVol	331.540	ml/mol	McGowan Calculated Property
Pc	1084.92	kPa	Joback Calculated Property
Inp	[2976.00; 2976.00]
Inp	2976.00		NIST
Inp	2976.00		NIST
Tboil	660.88	K	Relay (1.0) Calculated Property
Tc	877.59	K	Relay (1.0) Calculated Property
Tfus	286.24	K	Relay (1.0) Calculated Property
Vc	1.221	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[475.68; 1091.04]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			2.98420e+01
Coefficient B			1.88604e+00
Coefficient C			-9.64620e-04
Coefficient D			1.39780e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	475.68	J/mol×K	273.00	Calculated Property
Cp,gas	582.54	J/mol×K	353.78	Calculated Property
Cp,gas	678.74	J/mol×K	434.56	Calculated Property
Cp,gas	764.74	J/mol×K	515.33	Calculated Property
Cp,gas	840.96	J/mol×K	596.11	Calculated Property
Cp,gas	907.86	J/mol×K	676.89	Calculated Property
Cp,gas	965.88	J/mol×K	757.67	Calculated Property
Cp,gas	1015.45	J/mol×K	838.44	Calculated Property
Cp,gas	1057.03	J/mol×K	919.22	Calculated Property
Cp,gas	1091.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, propyl tridec-2-ynyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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