Chemical Properties of Butanoic acid, decyl ester (CAS 5454-09-1)

InChI

InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-13-16-14(15)12-4-2/h3-13H2,1-2H3

InChI Key

PUCQHFICPFUPKW-UHFFFAOYSA-N

Formula

C14H28O2

SMILES

CCCCCCCCCCOC(=O)CCC

Molecular Weight¹

228.37

CAS

5454-09-1

Other Names

• Butyric acid, decyl ester
• Decyl butanoate
• Decyl butyrate
• ENT 30734
• n-Decyl butanoate

• 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.
• I_p : 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	0.7642		Relay (1.0) Calculated Property
ΔfH°gas	-649.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.38	kJ/mol	Joback Calculated Property
ΔvapH°	75.21	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-4.79		Relay (1.0) Calculated Property
logPoct/wat	4.470		Crippen Calculated Property
McVol	215.560	ml/mol	McGowan Calculated Property
Pc	1529.46	kPa	Joback Calculated Property
Inp	[1564.00; 1597.00]
Inp	1573.00		NIST
Inp	1590.00		NIST
Inp	1566.00		NIST
Inp	1564.00		NIST
Inp	1565.00		NIST
Inp	1571.00		NIST
Inp	1568.00		NIST
Inp	1597.00		NIST
Inp	1573.00		NIST
Inp	1590.00		NIST
Inp	1571.00		NIST
Inp	1597.00		NIST
Ip	[1807.00; 1830.00]
Ip	1822.00		NIST
Ip	1830.00		NIST
Ip	1807.00		NIST
Ip	1830.00		NIST
Tboil	[543.00; 543.00]	K
Tboil	543.00 ± 3.00	K	NIST
Tboil	543.00 ± 6.00	K	NIST
Tc	717.86	K	Relay (1.0) Calculated Property
Tfus	244.25	K	Relay (1.0) Calculated Property
Vc	0.846	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	[318.81; 749.71]	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			1.55710e+01
Coefficient B			1.27904e+00
Coefficient C			-6.43200e-04
Coefficient D			9.83000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.81	J/mol×K	273.00	Calculated Property
Cp,gas	391.92	J/mol×K	353.78	Calculated Property
Cp,gas	457.99	J/mol×K	434.56	Calculated Property
Cp,gas	517.34	J/mol×K	515.33	Calculated Property
Cp,gas	570.28	J/mol×K	596.11	Calculated Property
Cp,gas	617.12	J/mol×K	676.89	Calculated Property
Cp,gas	658.18	J/mol×K	757.67	Calculated Property
Cp,gas	693.75	J/mol×K	838.44	Calculated Property
Cp,gas	724.16	J/mol×K	919.22	Calculated Property
Cp,gas	749.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0045126; 0.0002063]	Pa×s	[289.87; 520.52]	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			-1.23640e+01
Coefficient B			2.01840e+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.			289.87
Temperature range, max.			520.52
η	0.0045126	Pa×s	289.87	Calculated Property
η	0.0025632	Pa×s	315.50	Calculated Property
η	0.0015851	Pa×s	341.13	Calculated Property
η	0.0010483	Pa×s	366.75	Calculated Property
η	0.0007318	Pa×s	392.38	Calculated Property
η	0.0005338	Pa×s	418.01	Calculated Property
η	0.0004039	Pa×s	443.64	Calculated Property
η	0.0003150	Pa×s	469.27	Calculated Property
η	0.0002521	Pa×s	494.89	Calculated Property
η	0.0002063	Pa×s	520.52	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[421.12; 571.96]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.61569e+01
Coefficient B			-5.16764e+03
Coefficient C			-9.54820e+01
Temperature range, min.			421.12
Temperature range, max.			571.96
Pvap	1.33	kPa	421.12	Calculated Property
Pvap	2.90	kPa	437.88	Calculated Property
Pvap	5.86	kPa	454.64	Calculated Property
Pvap	11.14	kPa	471.40	Calculated Property
Pvap	20.02	kPa	488.16	Calculated Property
Pvap	34.31	kPa	504.92	Calculated Property
Pvap	56.37	kPa	521.68	Calculated Property
Pvap	89.18	kPa	538.44	Calculated Property
Pvap	136.45	kPa	555.20	Calculated Property
Pvap	202.63	kPa	571.96	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, 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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