Chemical Properties of Butyric acid, dodecyl ester (CAS 3724-61-6)

InChI

InChI=1S/C16H32O2/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(17)14-4-2/h3-15H2,1-2H3

InChI Key

JEPXJYKYHMEESP-UHFFFAOYSA-N

Formula

C16H32O2

SMILES

CCCCCCCCCCCCOC(=O)CCC

Molecular Weight¹

256.42

CAS

3724-61-6

Other Names

• 1-Dodecanol, butanoate
• Butanoic acid, dodecyl ester
• Dodecyl butyrate
• dodecyl 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	0.8346		Relay (1.0) Calculated Property
ΔfH°gas	-689.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.56	kJ/mol	Joback Calculated Property
ΔvapH°	84.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.57	eV	Relay (1.0) Calculated Property
log10WS	-5.51		Relay (1.0) Calculated Property
logPoct/wat	5.251		Crippen Calculated Property
McVol	243.740	ml/mol	McGowan Calculated Property
Pc	1323.28	kPa	Joback Calculated Property
Inp	[1761.00; 1773.00]
Inp	1763.00		NIST
Inp	1765.00		NIST
Inp	1767.00		NIST
Inp	1768.00		NIST
Inp	1761.00		NIST
Inp	1771.00		NIST
Inp	1768.00		NIST
Inp	1773.00		NIST
Inp	1763.00		NIST
Inp	1771.00		NIST
Inp	1773.00		NIST
Ip	[2023.00; 2023.00]
Ip	2023.00		NIST
Ip	2023.00		NIST
Tboil	557.37	K	Relay (1.0) Calculated Property
Tc	741.00	K	Relay (1.0) Calculated Property
Tfus	250.51 ± 0.20	K	NIST
Vc	0.958	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	[361.24; 852.89]	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			1.37530e+01
Coefficient B			1.46904e+00
Coefficient C			-7.52000e-04
Coefficient D			1.22100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	361.24	J/mol×K	273.00	Calculated Property
Cp,gas	444.75	J/mol×K	353.78	Calculated Property
Cp,gas	520.15	J/mol×K	434.56	Calculated Property
Cp,gas	587.80	J/mol×K	515.33	Calculated Property
Cp,gas	648.11	J/mol×K	596.11	Calculated Property
Cp,gas	701.45	J/mol×K	676.89	Calculated Property
Cp,gas	748.21	J/mol×K	757.67	Calculated Property
Cp,gas	788.78	J/mol×K	838.44	Calculated Property
Cp,gas	823.55	J/mol×K	919.22	Calculated Property
Cp,gas	852.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0215531; 0.0001753]	Pa×s	[250.51; 552.09]	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			-1.26461e+01
Coefficient B			2.20672e+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.			250.51
Temperature range, max.			552.09
η	0.0215531	Pa×s	250.51	Calculated Property
η	0.0076235	Pa×s	284.02	Calculated Property
η	0.0033578	Pa×s	317.53	Calculated Property
η	0.0017296	Pa×s	351.04	Calculated Property
η	0.0010001	Pa×s	384.55	Calculated Property
η	0.0006314	Pa×s	418.06	Calculated Property
η	0.0004267	Pa×s	451.56	Calculated Property
η	0.0003045	Pa×s	485.07	Calculated Property
η	0.0002269	Pa×s	518.58	Calculated Property
η	0.0001753	Pa×s	552.09	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[454.12; 599.78]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.72979e+01
Coefficient B			-5.91138e+03
Coefficient C			-1.06602e+02
Temperature range, min.			454.12
Temperature range, max.			599.78
Pvap	1.33	kPa	454.12	Calculated Property
Pvap	2.84	kPa	470.30	Calculated Property
Pvap	5.68	kPa	486.49	Calculated Property
Pvap	10.73	kPa	502.67	Calculated Property
Pvap	19.27	kPa	518.86	Calculated Property
Pvap	33.13	kPa	535.04	Calculated Property
Pvap	54.74	kPa	551.23	Calculated Property
Pvap	87.32	kPa	567.41	Calculated Property
Pvap	134.94	kPa	583.60	Calculated Property
Pvap	202.67	kPa	599.78	Calculated Property

Similar Compounds

Find more compounds similar to Butyric acid, dodecyl 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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