Chemical Properties of Isophthalic acid, heptyl 4-tert-butylcyclohexyl ester

InChI

InChI=1S/C25H38O4/c1-5-6-7-8-9-17-28-23(26)19-11-10-12-20(18-19)24(27)29-22-15-13-21(14-16-22)25(2,3)4/h10-12,18,21-22H,5-9,13-17H2,1-4H3

InChI Key

OBHHQKJWHXWKBL-UHFFFAOYSA-N

Formula

C25H38O4

SMILES

CCCCCCCOC(=O)c1cccc(C(=O)OC2CCC(C(C)(C)C)CC2)c1

Molecular Weight¹

402.57

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	0.9633		Relay (1.0) Calculated Property
ΔfusH°	45.22	kJ/mol	Joback Calculated Property
log10WS	-6.86		Relay (1.0) Calculated Property
logPoct/wat	6.575		Crippen Calculated Property
McVol	343.370	ml/mol	McGowan Calculated Property
Pc	1097.17	kPa	Joback Calculated Property
Inp	[3026.00; 3026.00]
Inp	3026.00		NIST
Inp	3026.00		NIST
Tboil	685.51	K	Relay (1.0) Calculated Property
Tc	911.97	K	Relay (1.0) Calculated Property
Tfus	334.32	K	Relay (1.0) Calculated Property
Vc	1.246	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	[1180.72; 1259.56]	J/mol×K	[967.29; 1191.51]
Cp,gas	1180.72	J/mol×K	967.29	Joback Calculated Property
Cp,gas	1197.81	J/mol×K	1004.66	Joback Calculated Property
Cp,gas	1213.24	J/mol×K	1042.03	Joback Calculated Property
Cp,gas	1227.06	J/mol×K	1079.40	Joback Calculated Property
Cp,gas	1239.34	J/mol×K	1116.77	Joback Calculated Property
Cp,gas	1250.15	J/mol×K	1154.14	Joback Calculated Property
Cp,gas	1259.56	J/mol×K	1191.51	Joback Calculated Property
η	[0.0000277; 0.0003835]	Pa×s	[560.33; 967.29]
η	0.0003835	Pa×s	560.33	Joback Calculated Property
η	0.0001953	Pa×s	628.16	Joback Calculated Property
η	0.0001135	Pa×s	695.98	Joback Calculated Property
η	0.0000726	Pa×s	763.81	Joback Calculated Property
η	0.0000500	Pa×s	831.64	Joback Calculated Property
η	0.0000364	Pa×s	899.46	Joback Calculated Property
η	0.0000277	Pa×s	967.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, heptyl 4-tert-butylcyclohexyl ester.

Sources

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

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