Chemical Properties of (Z)-(Z)-Docos-13-en-1-yl icos-11-enoate (CAS 93036-93-2)

InChI

InChI=1S/C42H80O2/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-44-42(43)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-41H2,1-2H3/b19-17-,20-18-

InChI Key

DKBUFWAUOWRWQE-CLFAGFIQSA-N

Formula

C42H80O2

SMILES

CCCCCCCCC=CCCCCCCCCCCCCOC(=O)CCCCCCCCCC=CCCCCCCCC

Molecular Weight¹

617.08

CAS

93036-93-2

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	1.5924		Relay (1.0) Calculated Property
ΔfG°	152.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-1129.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	109.31	kJ/mol	Joback Calculated Property
ΔvapH°	187.23	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-12.30		Relay (1.0) Calculated Property
logPoct/wat	14.945		Crippen Calculated Property
McVol	601.480	ml/mol	McGowan Calculated Property
Pc	378.36	kPa	Joback Calculated Property
Inp	[5018.30; 5018.30]
Inp	5018.30		NIST
Inp	5018.30		NIST
Tboil	742.04	K	Relay (1.0) Calculated Property
Tc	920.38	K	Relay (1.0) Calculated Property
Tfus	305.56	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[884.79; 2133.09]	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			-3.82450e+01
Coefficient B			3.97904e+00
Coefficient C			-2.33400e-03
Coefficient D			5.26300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	884.79	J/mol×K	273.00	Calculated Property
Cp,gas	1100.63	J/mol×K	353.78	Calculated Property
Cp,gas	1293.31	J/mol×K	434.56	Calculated Property
Cp,gas	1464.48	J/mol×K	515.33	Calculated Property
Cp,gas	1615.81	J/mol×K	596.11	Calculated Property
Cp,gas	1748.96	J/mol×K	676.89	Calculated Property
Cp,gas	1865.60	J/mol×K	757.67	Calculated Property
Cp,gas	1967.39	J/mol×K	838.44	Calculated Property
Cp,gas	2056.00	J/mol×K	919.22	Calculated Property
Cp,gas	2133.10	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000849; 0.0000018]	Pa×s	[595.27; 1188.69]	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			-1.71140e+01
Coefficient B			4.60736e+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.			595.27
Temperature range, max.			1188.69
η	0.0000849	Pa×s	595.27	Calculated Property
η	0.0000392	Pa×s	661.21	Calculated Property
η	0.0000209	Pa×s	727.14	Calculated Property
η	0.0000123	Pa×s	793.08	Calculated Property
η	0.0000079	Pa×s	859.01	Calculated Property
η	0.0000054	Pa×s	924.95	Calculated Property
η	0.0000039	Pa×s	990.88	Calculated Property
η	0.0000029	Pa×s	1056.82	Calculated Property
η	0.0000022	Pa×s	1122.75	Calculated Property
η	0.0000018	Pa×s	1188.69	Calculated Property

Similar Compounds

Find more compounds similar to (Z)-(Z)-Docos-13-en-1-yl icos-11-enoate.

Sources

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

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