Chemical Properties of 2-Propenoic acid, hexadecyl ester (CAS 13402-02-3)

InChI

InChI=1S/C19H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)4-2/h4H,2-3,5-18H2,1H3

InChI Key

PZDUWXKXFAIFOR-UHFFFAOYSA-N

Formula

C19H36O2

SMILES

C=CC(=O)OCCCCCCCCCCCCCCCC

Molecular Weight¹

296.49

CAS

13402-02-3

Other Names

• Hexadecyl acrylate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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.
• I : 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	0.9435		Relay (1.0) Calculated Property
ΔfH°gas	-644.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.05	kJ/mol	Joback Calculated Property
ΔvapH°	98.48	kJ/mol	Relay (1.0) Calculated Property
IE	10.00	eV	Relay (1.0) Calculated Property
log10WS	-6.69		Relay (1.0) Calculated Property
logPoct/wat	6.197		Crippen Calculated Property
McVol	281.710	ml/mol	McGowan Calculated Property
Pc	1114.82	kPa	Joback Calculated Property
Inp	[2077.00; 2077.00]
Inp	2077.00		NIST
Inp	2077.00		NIST
I	[2402.00; 2402.00]
I	2402.00		NIST
I	2402.00		NIST
Tboil	595.22	K	Relay (1.0) Calculated Property
Tc	775.61	K	Relay (1.0) Calculated Property
Tfus	295.29	K	Relay (1.0) Calculated Property
Vc	1.091	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation 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	[415.07; 979.15]	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			8.03500e+00
Coefficient B			1.73402e+00
Coefficient C			-9.38100e-04
Coefficient D			1.75200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	415.07	J/mol×K	273.00	Calculated Property
Cp,gas	511.84	J/mol×K	353.78	Calculated Property
Cp,gas	598.79	J/mol×K	434.56	Calculated Property
Cp,gas	676.48	J/mol×K	515.33	Calculated Property
Cp,gas	745.46	J/mol×K	596.11	Calculated Property
Cp,gas	806.29	J/mol×K	676.89	Calculated Property
Cp,gas	859.52	J/mol×K	757.67	Calculated Property
Cp,gas	905.71	J/mol×K	838.44	Calculated Property
Cp,gas	945.40	J/mol×K	919.22	Calculated Property
Cp,gas	979.16	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0026751; 0.0001336]	Pa×s	[344.46; 599.97]	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			-1.29610e+01
Coefficient B			2.42404e+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.			344.46
Temperature range, max.			599.97
η	0.0026751	Pa×s	344.46	Calculated Property
η	0.0015654	Pa×s	372.85	Calculated Property
η	0.0009882	Pa×s	401.24	Calculated Property
η	0.0006629	Pa×s	429.63	Calculated Property
η	0.0004673	Pa×s	458.02	Calculated Property
η	0.0003431	Pa×s	486.41	Calculated Property
η	0.0002607	Pa×s	514.80	Calculated Property
η	0.0002038	Pa×s	543.19	Calculated Property
η	0.0001633	Pa×s	571.58	Calculated Property
η	0.0001336	Pa×s	599.97	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenoic acid, hexadecyl ester.

Sources

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

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