Chemical Properties of Isophthalic acid, 1-adamantylmethyl pentyl ester

InChI

InChI=1S/C24H32O4/c1-2-3-4-8-27-22(25)20-6-5-7-21(12-20)23(26)28-16-24-13-17-9-18(14-24)11-19(10-17)15-24/h5-7,12,17-19H,2-4,8-11,13-16H2,1H3

InChI Key

ZEBLMXVQRGBIQK-UHFFFAOYSA-N

Formula

C24H32O4

SMILES

CCCCCOC(=O)c1cccc(C(=O)OCC23CC4CC(CC(C4)C2)C3)c1

Molecular Weight¹

384.52

• 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	0.9245		Relay (1.0) Calculated Property
ΔfusH°	47.38	kJ/mol	Joback Calculated Property
log10WS	-6.82		Relay (1.0) Calculated Property
logPoct/wat	5.407		Crippen Calculated Property
McVol	307.560	ml/mol	McGowan Calculated Property
Pc	1304.23	kPa	Joback Calculated Property
Inp	[3142.00; 3142.00]
Inp	3142.00		NIST
Inp	3142.00		NIST
Tboil	710.54	K	Relay (1.0) Calculated Property
Tc	978.08	K	Relay (1.0) Calculated Property
Tfus	402.42	K	Relay (1.0) Calculated Property
Vc	1.153	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	[415.70; 1107.14]	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			-1.87615e+02
Coefficient B			2.74432e+00
Coefficient C			-2.14816e-03
Coefficient D			6.98600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	415.70	J/mol×K	273.00	Calculated Property
Cp,gas	545.34	J/mol×K	353.78	Calculated Property
Cp,gas	656.62	J/mol×K	434.56	Calculated Property
Cp,gas	751.75	J/mol×K	515.33	Calculated Property
Cp,gas	832.94	J/mol×K	596.11	Calculated Property
Cp,gas	902.40	J/mol×K	676.89	Calculated Property
Cp,gas	962.35	J/mol×K	757.67	Calculated Property
Cp,gas	1014.98	J/mol×K	838.44	Calculated Property
Cp,gas	1062.51	J/mol×K	919.22	Calculated Property
Cp,gas	1107.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 1-adamantylmethyl pentyl ester.

Sources

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

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