Chemical Properties of Tridecanoic acid, butyl ester (CAS 28267-31-4)

InChI

InChI=1S/C17H34O2/c1-3-5-7-8-9-10-11-12-13-14-15-17(18)19-16-6-4-2/h3-16H2,1-2H3

InChI Key

HKXBPYQGPDKLHV-UHFFFAOYSA-N

Formula

C17H34O2

SMILES

CCCCCCCCCCCCC(=O)OCCCC

Molecular Weight¹

270.45

CAS

28267-31-4

Other Names

• Butyl tridecanoate

• 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	0.8694		Relay (1.0) Calculated Property
ΔfH°gas	-712.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.15	kJ/mol	Joback Calculated Property
ΔvapH°	87.29	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-5.79		Relay (1.0) Calculated Property
logPoct/wat	5.641		Crippen Calculated Property
McVol	257.830	ml/mol	McGowan Calculated Property
Pc	1235.48	kPa	Joback Calculated Property
Inp	[1868.00; 1880.00]
Inp	1868.00		NIST
Inp	1880.00		NIST
Inp	1868.00		NIST
Inp	1880.00		NIST
I	[2118.00; 2118.00]
I	2118.00		NIST
I	2118.00		NIST
Tboil	570.22	K	Relay (1.0) Calculated Property
Tc	751.55	K	Relay (1.0) Calculated Property
Tfus	267.24	K	Relay (1.0) Calculated Property
Vc	1.014	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	[382.45; 904.48]	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			1.28440e+01
Coefficient B			1.56404e+00
Coefficient C			-8.06400e-04
Coefficient D			1.34000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.45	J/mol×K	273.00	Calculated Property
Cp,gas	471.17	J/mol×K	353.78	Calculated Property
Cp,gas	551.22	J/mol×K	434.56	Calculated Property
Cp,gas	623.03	J/mol×K	515.33	Calculated Property
Cp,gas	687.02	J/mol×K	596.11	Calculated Property
Cp,gas	743.61	J/mol×K	676.89	Calculated Property
Cp,gas	793.23	J/mol×K	757.67	Calculated Property
Cp,gas	836.30	J/mol×K	838.44	Calculated Property
Cp,gas	873.24	J/mol×K	919.22	Calculated Property
Cp,gas	904.48	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0034020; 0.0001596]	Pa×s	[323.68; 568.24]	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			-1.27919e+01
Coefficient B			2.30088e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			323.68
Temperature range, max.			568.24
η	0.0034020	Pa×s	323.68	Calculated Property
η	0.0019617	Pa×s	350.85	Calculated Property
η	0.0012244	Pa×s	378.03	Calculated Property
η	0.0008140	Pa×s	405.20	Calculated Property
η	0.0005697	Pa×s	432.37	Calculated Property
η	0.0004159	Pa×s	459.54	Calculated Property
η	0.0003145	Pa×s	486.72	Calculated Property
η	0.0002449	Pa×s	513.89	Calculated Property
η	0.0001956	Pa×s	541.06	Calculated Property
η	0.0001596	Pa×s	568.24	Calculated Property

Similar Compounds

Find more compounds similar to Tridecanoic acid, butyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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