Chemical Properties of 3,7,11-trimethyldodeca-2,6,10-trien-1-yl palmitate (CAS 157501-12-7)

InChI

InChI=1S/C31H56O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25-31(32)33-27-26-30(5)24-20-23-29(4)22-19-21-28(2)3/h21,23,26H,6-20,22,24-25,27H2,1-5H3/b29-23+,30-26+

InChI Key

JXOGISMTOCGSHX-GDHXXOHCSA-N

Formula

C31H56O2

SMILES

CCCCCCCCCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C

Molecular Weight¹

460.78

CAS

157501-12-7

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-811.48	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	77.09	kJ/mol	Joback Calculated Property
ΔvapH°	132.46	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.20		Relay (1.0) Calculated Property
logPoct/wat	10.430		Crippen Calculated Property
McVol	442.190	ml/mol	McGowan Calculated Property
Pc	619.41	kPa	Joback Calculated Property
Inp	[3204.10; 3204.10]
Inp	3204.10		NIST
Inp	3204.10		NIST
Tboil	671.67	K	Relay (1.0) Calculated Property
Tc	859.85	K	Relay (1.0) Calculated Property
Tfus	265.21	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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	[637.89; 1534.20]	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			-4.15010e+01
Coefficient B			2.95380e+00
Coefficient C			-1.82630e-03
Coefficient D			4.48200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	637.89	J/mol×K	273.00	Calculated Property
Cp,gas	794.76	J/mol×K	353.78	Calculated Property
Cp,gas	933.99	J/mol×K	434.56	Calculated Property
Cp,gas	1057.02	J/mol×K	515.33	Calculated Property
Cp,gas	1165.26	J/mol×K	596.11	Calculated Property
Cp,gas	1260.12	J/mol×K	676.89	Calculated Property
Cp,gas	1343.03	J/mol×K	757.67	Calculated Property
Cp,gas	1415.40	J/mol×K	838.44	Calculated Property
Cp,gas	1478.65	J/mol×K	919.22	Calculated Property
Cp,gas	1534.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,7,11-trimethyldodeca-2,6,10-trien-1-yl palmitate.

Sources

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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