Chemical Properties of Isophthalic acid, 2-methyloct-5-yn-4-yl octyl ester

InChI

InChI=1S/C25H36O4/c1-5-7-9-10-11-12-17-28-24(26)21-14-13-15-22(19-21)25(27)29-23(16-8-6-2)18-20(3)4/h13-15,19-20,23H,5-7,9-12,17-18H2,1-4H3

InChI Key

RYSNLKMTXDTVRL-UHFFFAOYSA-N

Formula

C25H36O4

SMILES

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

Molecular Weight¹

400.55

• 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	0.9872		Relay (1.0) Calculated Property
ΔfusH°	55.81	kJ/mol	Joback Calculated Property
log10WS	-6.91		Relay (1.0) Calculated Property
logPoct/wat	6.189		Crippen Calculated Property
McVol	345.630	ml/mol	McGowan Calculated Property
Pc	1086.35	kPa	Joback Calculated Property
Inp	[2857.00; 2857.00]
Inp	2857.00		NIST
Inp	2857.00		NIST
Tboil	657.31	K	Relay (1.0) Calculated Property
Tc	871.25	K	Relay (1.0) Calculated Property
Tfus	283.64	K	Relay (1.0) Calculated Property
Vc	1.247	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	[1126.54; 1202.32]	J/mol×K	[963.76; 1183.28]
Cp,gas	1126.54	J/mol×K	963.76	Joback Calculated Property
Cp,gas	1142.67	J/mol×K	1000.35	Joback Calculated Property
Cp,gas	1157.35	J/mol×K	1036.93	Joback Calculated Property
Cp,gas	1170.61	J/mol×K	1073.52	Joback Calculated Property
Cp,gas	1182.50	J/mol×K	1110.11	Joback Calculated Property
Cp,gas	1193.06	J/mol×K	1146.69	Joback Calculated Property
Cp,gas	1202.32	J/mol×K	1183.28	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 2-methyloct-5-yn-4-yl 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.