Chemical Properties of cis-Cyclohex-4-en-1,2-dicarboxylic acid, 3-methylbutyl pentadecyl ester

InChI

InChI=1S/C28H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-31-27(29)25-19-16-17-20-26(25)28(30)32-23-21-24(2)3/h16-17,24-26H,4-15,18-23H2,1-3H3

InChI Key

GUHJPLDKGYGRGZ-UHFFFAOYSA-N

Formula

C28H50O4

SMILES

CCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)OCCC(C)C

Molecular Weight¹

450.70

• 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).
• Δ_vapH° : Enthalpy of vaporization 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	67.62	kJ/mol	Joback Calculated Property
ΔvapH°	126.53	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.46		Relay (1.0) Calculated Property
logPoct/wat	7.792		Crippen Calculated Property
McVol	405.100	ml/mol	McGowan Calculated Property
Inp	[3053.00; 3053.00]
Inp	3053.00		NIST
Inp	3053.00		NIST
Tboil	671.56	K	Relay (1.0) Calculated Property
Tc	873.59	K	Relay (1.0) Calculated Property
Tfus	303.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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	[589.50; 1441.07]	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			-2.53140e+01
Coefficient B			2.59976e+00
Coefficient C			-1.32628e-03
Coefficient D			1.92900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	589.50	J/mol×K	273.00	Calculated Property
Cp,gas	736.97	J/mol×K	353.78	Calculated Property
Cp,gas	869.80	J/mol×K	434.56	Calculated Property
Cp,gas	988.61	J/mol×K	515.33	Calculated Property
Cp,gas	1094.00	J/mol×K	596.11	Calculated Property
Cp,gas	1186.59	J/mol×K	676.89	Calculated Property
Cp,gas	1266.98	J/mol×K	757.67	Calculated Property
Cp,gas	1335.78	J/mol×K	838.44	Calculated Property
Cp,gas	1393.61	J/mol×K	919.22	Calculated Property
Cp,gas	1441.07	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006944; 0.0000299]	Pa×s	[478.88; 832.82]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.46752e+01
Coefficient B			3.54500e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			478.88
Temperature range, max.			832.82
η	0.0006944	Pa×s	478.88	Calculated Property
η	0.0003959	Pa×s	518.21	Calculated Property
η	0.0002444	Pa×s	557.53	Calculated Property
η	0.0001607	Pa×s	596.86	Calculated Property
η	0.0001113	Pa×s	636.19	Calculated Property
η	0.0000805	Pa×s	675.51	Calculated Property
η	0.0000603	Pa×s	714.84	Calculated Property
η	0.0000466	Pa×s	754.17	Calculated Property
η	0.0000369	Pa×s	793.49	Calculated Property
η	0.0000299	Pa×s	832.82	Calculated Property

Similar Compounds

Find more compounds similar to cis-Cyclohex-4-en-1,2-dicarboxylic acid, 3-methylbutyl pentadecyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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