Chemical Properties of Heptanoic acid, butyl ester (CAS 5454-28-4)

InChI

InChI=1S/C11H22O2/c1-3-5-7-8-9-11(12)13-10-6-4-2/h3-10H2,1-2H3

InChI Key

YPQSPODHFDGVAC-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCC(=O)OCCCC

Molecular Weight¹

186.29

CAS

5454-28-4

Other Names

• Butyl heptanoate
• n-Butyl heptanoate
• n-Butyl n-heptanoate

• 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	0.6565		Relay (1.0) Calculated Property
ΔfG°	-192.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-592.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.03	kJ/mol	Joback Calculated Property
ΔvapH°	59.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-3.55		Relay (1.0) Calculated Property
logPoct/wat	3.300		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	2014.51	kPa	Joback Calculated Property
Inp	[1271.00; 1276.00]
Inp	1271.00		NIST
Inp	1276.00		NIST
Inp	1276.00		NIST
Inp	1276.00		NIST
I	[1500.00; 1533.00]
I	1517.00		NIST
I	1514.00		NIST
I	1500.00		NIST
I	1533.00		NIST
I	1500.00		NIST
Tboil	[498.30; 499.33]	K
Tboil	499.33 ± 0.30	K	NIST
Tboil	498.30 ± 2.00	K	NIST
Tc	670.10	K	Relay (1.0) Calculated Property
Tfus	[204.80; 205.70]	K
Tfus	205.70 ± 0.80	K	NIST
Tfus	204.80 ± 0.50	K	NIST
Vc	0.672	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[415.24; 496.57]	J/mol×K	[527.37; 698.36]
Cp,gas	415.24	J/mol×K	527.37	Joback Calculated Property
Cp,gas	430.19	J/mol×K	555.87	Joback Calculated Property
Cp,gas	444.58	J/mol×K	584.37	Joback Calculated Property
Cp,gas	458.41	J/mol×K	612.87	Joback Calculated Property
Cp,gas	471.67	J/mol×K	641.36	Joback Calculated Property
Cp,gas	484.39	J/mol×K	669.86	Joback Calculated Property
Cp,gas	496.57	J/mol×K	698.36	Joback Calculated Property
η	[0.0002056; 0.0032030]	Pa×s	[285.89; 527.37]
η	0.0032030	Pa×s	285.89	Joback Calculated Property
η	0.0015281	Pa×s	326.14	Joback Calculated Property
η	0.0008577	Pa×s	366.38	Joback Calculated Property
η	0.0005398	Pa×s	406.63	Joback Calculated Property
η	0.0003692	Pa×s	446.88	Joback Calculated Property
η	0.0002689	Pa×s	487.12	Joback Calculated Property
η	0.0002056	Pa×s	527.37	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[376.48; 521.98]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.55498e+01
Coefficient B			-4.52539e+03
Coefficient C			-7.99690e+01
Temperature range, min.			376.48
Temperature range, max.			521.98
Pvap	1.33	kPa	376.48	Calculated Property
Pvap	2.94	kPa	392.65	Calculated Property
Pvap	5.98	kPa	408.81	Calculated Property
Pvap	11.39	kPa	424.98	Calculated Property
Pvap	20.50	kPa	441.15	Calculated Property
Pvap	35.06	kPa	457.31	Calculated Property
Pvap	57.38	kPa	473.48	Calculated Property
Pvap	90.34	kPa	489.65	Calculated Property
Pvap	137.40	kPa	505.81	Calculated Property
Pvap	202.67	kPa	521.98	Calculated Property

Similar Compounds

Find more compounds similar to Heptanoic acid, butyl 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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