Chemical Properties of Propanoic acid, 2-methyl-, decyl ester (CAS 5454-22-8)

InChI

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-12-16-14(15)13(2)3/h13H,4-12H2,1-3H3

InChI Key

HGOZECVJNYXKMC-UHFFFAOYSA-N

Formula

C14H28O2

SMILES

CCCCCCCCCCOC(=O)C(C)C

Molecular Weight¹

228.37

CAS

5454-22-8

Other Names

• Decyl isobutanoate
• Decyl isobutyrate
• Isobutyric acid, decyl ester

• 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).
• P_vap : Vapor 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7303		Relay (1.0) Calculated Property
ΔfH°gas	-651.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.86	kJ/mol	Joback Calculated Property
ΔvapH°	70.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	4.326		Crippen Calculated Property
McVol	215.560	ml/mol	McGowan Calculated Property
Pc	1539.08	kPa	Joback Calculated Property
Inp	[1590.00; 1590.00]
Inp	1590.00		NIST
Inp	1590.00		NIST
Tboil	516.07	K	Relay (1.0) Calculated Property
Tc	701.88	K	Relay (1.0) Calculated Property
Tfus	244.53	K	Relay (1.0) Calculated Property
Vc	0.841	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	[318.50; 750.25]	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			1.38890e+01
Coefficient B			1.28496e+00
Coefficient C			-6.46400e-04
Coefficient D			9.78000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.50	J/mol×K	273.00	Calculated Property
Cp,gas	391.91	J/mol×K	353.78	Calculated Property
Cp,gas	458.24	J/mol×K	434.56	Calculated Property
Cp,gas	517.79	J/mol×K	515.33	Calculated Property
Cp,gas	570.89	J/mol×K	596.11	Calculated Property
Cp,gas	617.83	J/mol×K	676.89	Calculated Property
Cp,gas	658.93	J/mol×K	757.67	Calculated Property
Cp,gas	694.49	J/mol×K	838.44	Calculated Property
Cp,gas	724.83	J/mol×K	919.22	Calculated Property
Cp,gas	750.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0066223; 0.0001917]	Pa×s	[274.87; 522.11]	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			-1.24980e+01
Coefficient B			2.05622e+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.			274.87
Temperature range, max.			522.11
η	0.0066223	Pa×s	274.87	Calculated Property
η	0.0033560	Pa×s	302.34	Calculated Property
η	0.0019046	Pa×s	329.81	Calculated Property
η	0.0011793	Pa×s	357.28	Calculated Property
η	0.0007819	Pa×s	384.75	Calculated Property
η	0.0005476	Pa×s	412.22	Calculated Property
η	0.0004010	Pa×s	439.69	Calculated Property
η	0.0003046	Pa×s	467.17	Calculated Property
η	0.0002385	Pa×s	494.64	Calculated Property
η	0.0001917	Pa×s	522.11	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[408.52; 576.31]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.48256e+01
Coefficient B			-4.61965e+03
Coefficient C			-9.07560e+01
Temperature range, min.			408.52
Temperature range, max.			576.31
Pvap	1.33	kPa	408.52	Calculated Property
Pvap	2.98	kPa	427.16	Calculated Property
Pvap	6.14	kPa	445.81	Calculated Property
Pvap	11.75	kPa	464.45	Calculated Property
Pvap	21.13	kPa	483.09	Calculated Property
Pvap	36.05	kPa	501.74	Calculated Property
Pvap	58.72	kPa	520.38	Calculated Property
Pvap	91.84	kPa	539.02	Calculated Property
Pvap	138.59	kPa	557.67	Calculated Property
Pvap	202.63	kPa	576.31	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, 2-methyl-, decyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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