Chemical Properties of Isophthalic acid, 3,7-dimethyloct-6-enyl heptyl ester

InChI

InChI=1S/C25H38O4/c1-5-6-7-8-9-17-28-24(26)22-14-11-15-23(19-22)25(27)29-18-16-21(4)13-10-12-20(2)3/h11-12,14-15,19,21H,5-10,13,16-18H2,1-4H3

InChI Key

YBCPWKXANQRJIE-UHFFFAOYSA-N

Formula

C25H38O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OCCC(C)CCC=C(C)C)c1

Molecular Weight¹

402.57

• 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	1.0612		Relay (1.0) Calculated Property
ΔfusH°	55.10	kJ/mol	Joback Calculated Property
log10WS	-6.96		Relay (1.0) Calculated Property
logPoct/wat	6.743		Crippen Calculated Property
McVol	349.930	ml/mol	McGowan Calculated Property
Pc	1011.02	kPa	Joback Calculated Property
Inp	[2884.00; 2884.00]
Inp	2884.00		NIST
Inp	2884.00		NIST
Tboil	675.76	K	Relay (1.0) Calculated Property
Tc	872.26	K	Relay (1.0) Calculated Property
Tfus	269.33	K	Relay (1.0) Calculated Property
Vc	1.276	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	[1153.18; 1236.19]	J/mol×K	[959.24; 1175.29]
Cp,gas	1153.18	J/mol×K	959.24	Joback Calculated Property
Cp,gas	1170.12	J/mol×K	995.25	Joback Calculated Property
Cp,gas	1185.75	J/mol×K	1031.26	Joback Calculated Property
Cp,gas	1200.11	J/mol×K	1067.26	Joback Calculated Property
Cp,gas	1213.26	J/mol×K	1103.27	Joback Calculated Property
Cp,gas	1225.27	J/mol×K	1139.28	Joback Calculated Property
Cp,gas	1236.19	J/mol×K	1175.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, 3,7-dimethyloct-6-enyl heptyl 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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