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

InChI

InChI=1S/C31H56O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-30(32)28-22-19-20-23-29(28)31(33)35-26-24-27(2)3/h19-20,27-29H,4-18,21-26H2,1-3H3

InChI Key

AFLIMLPNYXLSPQ-UHFFFAOYSA-N

Formula

C31H56O4

SMILES

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

Molecular Weight¹

492.77

• 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°	75.39	kJ/mol	Joback Calculated Property
ΔvapH°	138.25	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.40		Relay (1.0) Calculated Property
logPoct/wat	8.963		Crippen Calculated Property
McVol	447.370	ml/mol	McGowan Calculated Property
Inp	[3359.00; 3359.00]
Inp	3359.00		NIST
Inp	3359.00		NIST
Tboil	691.40	K	Relay (1.0) Calculated Property
Tc	893.44	K	Relay (1.0) Calculated Property
Tfus	309.03	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	[653.14; 1595.84]	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			-2.80410e+01
Coefficient B			2.88476e+00
Coefficient C			-1.48948e-03
Coefficient D			2.28600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	653.14	J/mol×K	273.00	Calculated Property
Cp,gas	816.22	J/mol×K	353.78	Calculated Property
Cp,gas	963.04	J/mol×K	434.56	Calculated Property
Cp,gas	1094.30	J/mol×K	515.33	Calculated Property
Cp,gas	1210.74	J/mol×K	596.11	Calculated Property
Cp,gas	1313.07	J/mol×K	676.89	Calculated Property
Cp,gas	1402.02	J/mol×K	757.67	Calculated Property
Cp,gas	1478.32	J/mol×K	838.44	Calculated Property
Cp,gas	1542.69	J/mol×K	919.22	Calculated Property
Cp,gas	1595.84	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004450; 0.0000179]	Pa×s	[512.69; 899.73]	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			-1.51829e+01
Coefficient B			3.82748e+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.			512.69
Temperature range, max.			899.73
η	0.0004450	Pa×s	512.69	Calculated Property
η	0.0002497	Pa×s	555.69	Calculated Property
η	0.0001523	Pa×s	598.70	Calculated Property
η	0.0000992	Pa×s	641.70	Calculated Property
η	0.0000682	Pa×s	684.71	Calculated Property
η	0.0000490	Pa×s	727.71	Calculated Property
η	0.0000366	Pa×s	770.72	Calculated Property
η	0.0000281	Pa×s	813.72	Calculated Property
η	0.0000222	Pa×s	856.73	Calculated Property
η	0.0000179	Pa×s	899.73	Calculated Property

Similar Compounds

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