Chemical Properties of Hexanoic acid, butyl ester (CAS 626-82-4)

InChI

InChI=1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChI Key

RPRPDTXKGSIXMD-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCC(=O)OCCCC

Molecular Weight¹

172.26

CAS

626-82-4

Other Names

• Butyl caproate
• Butyl ester of hexanoic acid
• Butyl hexanoate
• n-Butyl caproate
• n-Butyl hexanoate
• n-Butyl n-hexanoate
• n-Caproic acid n-butyl ester

• 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	0.6197		Relay (1.0) Calculated Property
ΔfH°gas	-572.11	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.03	kJ/mol	Joback Calculated Property
ΔvapH°	57.72	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-3.07		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2117.78	kPa	Joback Calculated Property
Inp	[1156.00; 1200.00]
Inp	Outlier 1156.00		NIST
Inp	1195.00		NIST
Inp	1189.00		NIST
Inp	1172.00		NIST
Inp	1173.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1173.00		NIST
Inp	1170.00		NIST
Inp	1195.00		NIST
Inp	1176.00		NIST
Inp	1176.00		NIST
Inp	1187.00		NIST
Inp	1181.00		NIST
Inp	1174.00		NIST
Inp	1200.00		NIST
Inp	1186.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1190.00		NIST
Inp	1186.00		NIST
Inp	1188.00		NIST
Inp	1188.00		NIST
Inp	1176.00		NIST
Inp	1165.00		NIST
Inp	1176.00		NIST
Inp	1176.00		NIST
Inp	1185.00		NIST
Inp	1175.00		NIST
Inp	1194.00		NIST
Inp	1190.00		NIST
Inp	1188.00		NIST
Inp	1182.00		NIST
Inp	1178.00		NIST
Inp	1190.00		NIST
Inp	1187.00		NIST
Inp	1188.00		NIST
Inp	1189.00		NIST
Inp	1177.00		NIST
Inp	1189.00		NIST
Inp	1194.00		NIST
Inp	1189.00		NIST
Inp	1189.00		NIST
Inp	1190.00		NIST
Inp	1191.00		NIST
Inp	1174.00		NIST
Inp	1173.00		NIST
Inp	1173.00		NIST
Inp	1177.00		NIST
Inp	1173.00		NIST
Inp	1177.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1188.00		NIST
Inp	1196.00		NIST
Inp	1200.00		NIST
Inp	1177.00		NIST
Inp	1195.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1190.00		NIST
Inp	1177.00		NIST
Inp	1194.00		NIST
Inp	1189.00		NIST
Inp	1177.00		NIST
Inp	1190.00		NIST
Inp	1191.00		NIST
Inp	1173.00		NIST
Inp	1172.00		NIST
Inp	1165.00		NIST
Inp	1194.00		NIST
Inp	1174.00		NIST
Inp	1176.00		NIST
Ip	[1384.00; 1428.00]
Ip	1406.00		NIST
Ip	1388.00		NIST
Ip	1427.00		NIST
Ip	1412.00		NIST
Ip	1403.00		NIST
Ip	1402.00		NIST
Ip	1404.00		NIST
Ip	1395.00		NIST
Ip	1400.00		NIST
Ip	1420.00		NIST
Ip	1413.00		NIST
Ip	1407.00		NIST
Ip	1411.00		NIST
Ip	1392.00		NIST
Ip	1410.00		NIST
Ip	1414.00		NIST
Ip	1416.00		NIST
Ip	1427.00		NIST
Ip	1384.00		NIST
Ip	1409.00		NIST
Ip	1385.00		NIST
Ip	1404.00		NIST
Ip	1399.00		NIST
Ip	1428.00		NIST
Ip	1414.00		NIST
Ip	1402.00		NIST
Ip	1413.00		NIST
Ip	1392.00		NIST
Ip	1403.00		NIST
Ip	1403.00		NIST
Ip	1423.00		NIST
Ip	1423.00		NIST
Ip	1394.00		NIST
Ip	1418.00		NIST
Ip	1423.00		NIST
Ip	1402.00		NIST
Ip	1423.00		NIST
Ip	1427.00		NIST
Ip	1392.00		NIST
Ip	1394.00		NIST
Ip	1427.00		NIST
Ip	1395.00		NIST
Ip	1410.00		NIST
Ip	1409.00		NIST
Ip	1414.00		NIST
Ip	1388.00		NIST
Ip	1406.00		NIST
Ip	1420.00		NIST
Tboil	[477.50; 480.89]	K
Tboil	480.89 ± 0.30	K	NIST
Tboil	477.50 ± 1.00	K	NIST
Tc	657.94	K	Relay (1.0) Calculated Property
Tfus	[208.85; 223.20]	K
Tfus	208.85	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	208.90 ± 0.80	K	NIST
Tfus	223.20 ± 0.50	K	NIST
Vc	0.622	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	[233.96; 543.35]	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			1.92070e+01
Coefficient B			8.99040e-01
Coefficient C			-4.25600e-04
Coefficient D			5.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	233.96	J/mol×K	273.00	Calculated Property
Cp,gas	286.24	J/mol×K	353.78	Calculated Property
Cp,gas	333.68	J/mol×K	434.56	Calculated Property
Cp,gas	376.42	J/mol×K	515.33	Calculated Property
Cp,gas	414.64	J/mol×K	596.11	Calculated Property
Cp,gas	448.48	J/mol×K	676.89	Calculated Property
Cp,gas	478.11	J/mol×K	757.67	Calculated Property
Cp,gas	503.69	J/mol×K	838.44	Calculated Property
Cp,gas	525.38	J/mol×K	919.22	Calculated Property
Cp,gas	543.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0155203; 0.0002549]	Pa×s	[213.65; 459.21]	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			-1.18499e+01
Coefficient B			1.64176e+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.			213.65
Temperature range, max.			459.21
η	0.0155203	Pa×s	213.65	Calculated Property
η	0.0065009	Pa×s	240.93	Calculated Property
η	0.0032504	Pa×s	268.22	Calculated Property
η	0.0018471	Pa×s	295.50	Calculated Property
η	0.0011549	Pa×s	322.79	Calculated Property
η	0.0007769	Pa×s	350.07	Calculated Property
η	0.0005535	Pa×s	377.36	Calculated Property
η	0.0004128	Pa×s	404.64	Calculated Property
η	0.0003194	Pa×s	431.92	Calculated Property
η	0.0002549	Pa×s	459.21	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[361.92; 509.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.50661e+01
Coefficient B			-4.24157e+03
Coefficient C			-7.49100e+01
Temperature range, min.			361.92
Temperature range, max.			509.74
Pvap	1.33	kPa	361.92	Calculated Property
Pvap	2.97	kPa	378.34	Calculated Property
Pvap	6.08	kPa	394.77	Calculated Property
Pvap	11.62	kPa	411.19	Calculated Property
Pvap	20.91	kPa	427.62	Calculated Property
Pvap	35.71	kPa	444.04	Calculated Property
Pvap	58.26	kPa	460.47	Calculated Property
Pvap	91.32	kPa	476.89	Calculated Property
Pvap	138.19	kPa	493.32	Calculated Property
Pvap	202.66	kPa	509.74	Calculated Property

Similar Compounds

Find more compounds similar to Hexanoic acid, butyl ester.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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