Chemical Properties of 1-Undecanol, acetate (CAS 1731-81-3)

InChI

InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3

InChI Key

CKQGCFFDQIFZFA-UHFFFAOYSA-N

Formula

C13H26O2

SMILES

CCCCCCCCCCCOC(C)=O

Molecular Weight¹

214.34

CAS

1731-81-3

Other Names

• Acetic acid undecyl ester
• Undecyl alcohol, acetate
• acetic acid, undecyl ester
• n-Undecyl acetate
• undecanyl acetate
• undecyl acetate
• undecyl ethanoate

• 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).
• P_vap : Vapor 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	0.7189		Relay (1.0) Calculated Property
ΔfG°	-251.79	kJ/mol	Joback Calculated Property
ΔfH°gas	-640.67	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.79	kJ/mol	Joback Calculated Property
ΔvapH°	[75.10; 77.20]	kJ/mol
ΔvapH°	75.10 ± 0.30	kJ/mol	NIST
ΔvapH°	77.20	kJ/mol	NIST
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-4.65		Relay (1.0) Calculated Property
logPoct/wat	4.080		Crippen Calculated Property
McVol	201.470	ml/mol	McGowan Calculated Property
Pc	1651.11	kPa	Joback Calculated Property
Inp	[1483.00; 1519.00]
Inp	1493.00		NIST
Inp	1495.00		NIST
Inp	1493.00		NIST
Inp	1487.00		NIST
Inp	1491.00		NIST
Inp	1483.00		NIST
Inp	1486.00		NIST
Inp	Outlier 1519.00		NIST
Inp	1493.00		NIST
Inp	1495.00		NIST
Inp	1507.60		NIST
Inp	1498.00		NIST
Inp	1493.00		NIST
Inp	1495.00		NIST
Inp	1487.00		NIST
Inp	1498.00		NIST
Inp	1507.60		NIST
Inp	1487.00		NIST
Inp	1483.00		NIST
Inp	1493.00		NIST
Inp	Outlier 1519.00		NIST
I	[1775.00; 1819.00]
I	1802.00		NIST
I	1804.00		NIST
I	1808.00		NIST
I	1800.00		NIST
I	1819.00		NIST
I	1775.00		NIST
I	1802.00		NIST
I	1775.00		NIST
Tboil	529.41	K	Relay (1.0) Calculated Property
Tc	703.08	K	Relay (1.0) Calculated Property
Tfus	266.81	K	Relay (1.0) Calculated Property
Vc	0.792	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[507.19; 596.69]	J/mol×K	[555.26; 721.46]
Cp,gas	507.19	J/mol×K	555.26	Joback Calculated Property
Cp,gas	523.75	J/mol×K	582.96	Joback Calculated Property
Cp,gas	539.63	J/mol×K	610.66	Joback Calculated Property
Cp,gas	554.86	J/mol×K	638.36	Joback Calculated Property
Cp,gas	569.44	J/mol×K	666.06	Joback Calculated Property
Cp,gas	583.38	J/mol×K	693.76	Joback Calculated Property
Cp,gas	596.69	J/mol×K	721.46	Joback Calculated Property
η	[0.0001564; 0.0048851]	Pa×s	[278.60; 555.26]
η	0.0048851	Pa×s	278.60	Joback Calculated Property
η	0.0018320	Pa×s	324.71	Joback Calculated Property
η	0.0008768	Pa×s	370.82	Joback Calculated Property
η	0.0004939	Pa×s	416.93	Joback Calculated Property
η	0.0003119	Pa×s	463.04	Joback Calculated Property
η	0.0002141	Pa×s	509.15	Joback Calculated Property
η	0.0001564	Pa×s	555.26	Joback Calculated Property
Pvap	[2.40e-04; 0.01]	kPa	[288.90; 329.40]
Pvap	2.40e-04	kPa	288.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	3.70e-04	kPa	292.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	4.90e-04	kPa	296.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	7.10e-04	kPa	299.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	9.50e-04	kPa	302.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	1.23e-03	kPa	305.20	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	1.67e-03	kPa	308.20	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	2.26e-03	kPa	311.20	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	2.98e-03	kPa	314.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	3.76e-03	kPa	317.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	4.99e-03	kPa	320.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	6.32e-03	kPa	323.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	8.29e-03	kPa	326.30	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.01	kPa	329.40	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[419.32; 552.05]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.76319e+01
Coefficient B			-5.64569e+03
Coefficient C			-9.38140e+01
Temperature range, min.			419.32
Temperature range, max.			552.05
Pvap	1.33	kPa	419.32	Calculated Property
Pvap	2.83	kPa	434.07	Calculated Property
Pvap	5.63	kPa	448.82	Calculated Property
Pvap	10.62	kPa	463.56	Calculated Property
Pvap	19.08	kPa	478.31	Calculated Property
Pvap	32.82	kPa	493.06	Calculated Property
Pvap	54.31	kPa	507.81	Calculated Property
Pvap	86.82	kPa	522.55	Calculated Property
Pvap	134.52	kPa	537.30	Calculated Property
Pvap	202.65	kPa	552.05	Calculated Property

Similar Compounds

Find more compounds similar to 1-Undecanol, acetate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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