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_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
ΔfH°gas	-592.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	61.68	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	1942.37	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	674.97	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	0.677	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	[255.17; 594.94]	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			1.82980e+01
Coefficient B			9.94040e-01
Coefficient C			-4.80000e-04
Coefficient D			6.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.17	J/mol×K	273.00	Calculated Property
Cp,gas	312.66	J/mol×K	353.78	Calculated Property
Cp,gas	364.76	J/mol×K	434.56	Calculated Property
Cp,gas	411.65	J/mol×K	515.33	Calculated Property
Cp,gas	453.55	J/mol×K	596.11	Calculated Property
Cp,gas	490.64	J/mol×K	676.89	Calculated Property
Cp,gas	523.13	J/mol×K	757.67	Calculated Property
Cp,gas	551.21	J/mol×K	838.44	Calculated Property
Cp,gas	575.08	J/mol×K	919.22	Calculated Property
Cp,gas	594.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0298050; 0.0002457]	Pa×s	[205.25; 474.41]	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			-1.19707e+01
Coefficient B			1.73592e+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.			205.25
Temperature range, max.			474.41
η	0.0298050	Pa×s	205.25	Calculated Property
η	0.0101662	Pa×s	235.16	Calculated Property
η	0.0044202	Pa×s	265.06	Calculated Property
η	0.0022755	Pa×s	294.97	Calculated Property
η	0.0013237	Pa×s	324.88	Calculated Property
η	0.0008437	Pa×s	354.78	Calculated Property
η	0.0005767	Pa×s	384.69	Calculated Property
η	0.0004165	Pa×s	414.59	Calculated Property
η	0.0003142	Pa×s	444.50	Calculated Property
η	0.0002457	Pa×s	474.41	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.67]	kPa	[376.48; 521.98]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

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.
These property values are available through the Cheméo API. A free account gives you an access key.