Chemical Properties of Isophthalic acid, 1-adamantylmethyl octyl ester

InChI

InChI=1S/C27H38O4/c1-2-3-4-5-6-7-11-30-25(28)23-9-8-10-24(15-23)26(29)31-19-27-16-20-12-21(17-27)14-22(13-20)18-27/h8-10,15,20-22H,2-7,11-14,16-19H2,1H3

InChI Key

ZBIFSFGFTFIBOJ-UHFFFAOYSA-N

Formula

C27H38O4

SMILES

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

Molecular Weight¹

426.59

• 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	1.0404		Relay (1.0) Calculated Property
ΔfusH°	55.15	kJ/mol	Joback Calculated Property
log10WS	-7.67		Relay (1.0) Calculated Property
logPoct/wat	6.577		Crippen Calculated Property
McVol	349.830	ml/mol	McGowan Calculated Property
Pc	1070.06	kPa	Joback Calculated Property
Inp	[3452.00; 3452.00]
Inp	3452.00		NIST
Inp	3452.00		NIST
Tboil	731.79	K	Relay (1.0) Calculated Property
Tc	999.50	K	Relay (1.0) Calculated Property
Tfus	396.96	K	Relay (1.0) Calculated Property
Vc	1.315	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1253.07; 1393.04]	J/mol×K	[985.52; 1211.68]
Cp,gas	1253.07	J/mol×K	985.52	Joback Calculated Property
Cp,gas	1276.02	J/mol×K	1023.21	Joback Calculated Property
Cp,gas	1298.80	J/mol×K	1060.91	Joback Calculated Property
Cp,gas	1321.66	J/mol×K	1098.60	Joback Calculated Property
Cp,gas	1344.83	J/mol×K	1136.29	Joback Calculated Property
Cp,gas	1368.55	J/mol×K	1173.99	Joback Calculated Property
Cp,gas	1393.04	J/mol×K	1211.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 1-adamantylmethyl octyl 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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