Chemical Properties of Butanoic acid, hexyl ester (CAS 2639-63-6)

InChI

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

InChI Key

XAPCMTMQBXLDBB-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCOC(=O)CCC

Molecular Weight¹

172.26

CAS

2639-63-6

Other Names

• 1-Hexyl butyrate
• Butyric acid, hexyl ester
• Hexyl butanoate
• Hexyl butyrate
• n-Hexyl butanoate
• n-Hexyl butyrate
• n-Hexyl n-butanoate
• n-Hexyl n-butyrate

• 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	0.6199		Relay (1.0) Calculated Property
ΔfG°	-200.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-568.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.44	kJ/mol	Joback Calculated Property
ΔvapH°	56.03	kJ/mol	Relay (1.0) Calculated Property
IE	9.64	eV	Relay (1.0) Calculated Property
log10WS	-3.12		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Inp	[1154.00; 1200.00]
Inp	1187.00		NIST
Inp	1185.00		NIST
Inp	1182.00		NIST
Inp	1173.00		NIST
Inp	1175.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1177.00		NIST
Inp	1177.00		NIST
Inp	1195.00		NIST
Inp	1191.00		NIST
Inp	1184.00		NIST
Inp	1190.00		NIST
Inp	1178.00		NIST
Inp	1178.00		NIST
Inp	1178.00		NIST
Inp	1188.00		NIST
Inp	1178.00		NIST
Inp	1179.00		NIST
Inp	1175.00		NIST
Inp	1174.00		NIST
Inp	1200.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1191.00		NIST
Inp	1176.00		NIST
Inp	1194.00		NIST
Inp	1191.00		NIST
Inp	1188.00		NIST
Inp	1171.00		NIST
Inp	1193.00		NIST
Inp	1191.00		NIST
Inp	1174.00		NIST
Inp	1175.00		NIST
Inp	1191.00		NIST
Inp	1199.00		NIST
Inp	1177.00		NIST
Inp	1173.00		NIST
Inp	1178.00		NIST
Inp	1194.00		NIST
Inp	1176.00		NIST
Inp	1196.00		NIST
Inp	1177.00		NIST
Inp	1185.00		NIST
Inp	1192.00		NIST
Inp	1190.00		NIST
Inp	1196.00		NIST
Inp	1193.00		NIST
Inp	1191.00		NIST
Inp	1193.00		NIST
Inp	1194.00		NIST
Inp	1192.00		NIST
Inp	1191.00		NIST
Inp	1173.00		NIST
Inp	1191.00		NIST
Inp	1184.00		NIST
Inp	1195.00		NIST
Inp	1175.00		NIST
Inp	1191.00		NIST
Inp	Outlier 1154.00		NIST
Inp	1193.00		NIST
Inp	1175.00		NIST
Inp	1177.00		NIST
Inp	1182.00		NIST
Inp	1176.00		NIST
Inp	1170.00		NIST
Inp	1173.00		NIST
Inp	1175.00		NIST
Inp	1173.00		NIST
Inp	1175.00		NIST
Inp	1173.00		NIST
Inp	1179.00		NIST
Inp	1185.00		NIST
Inp	1192.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	1188.00		NIST
Inp	1192.00		NIST
Inp	1197.00		NIST
Inp	1200.00		NIST
Inp	1185.00		NIST
Inp	1195.00		NIST
Inp	1184.00		NIST
Inp	Outlier 1156.00		NIST
Inp	1191.00		NIST
Inp	1176.00		NIST
Inp	1191.00		NIST
Inp	1192.00		NIST
Inp	1174.00		NIST
Inp	1175.00		NIST
Inp	1175.00		NIST
Inp	1176.00		NIST
Inp	1191.00		NIST
Inp	1171.00		NIST
Inp	1194.00		NIST
I	[1388.00; 1441.00]
I	1430.00		NIST
I	1426.00		NIST
I	1410.00		NIST
I	1398.00		NIST
I	1419.00		NIST
I	1420.00		NIST
I	1419.00		NIST
I	1414.00		NIST
I	1393.00		NIST
I	1405.00		NIST
I	1406.00		NIST
I	1407.00		NIST
I	1405.00		NIST
I	1406.00		NIST
I	1406.00		NIST
I	1407.00		NIST
I	1410.00		NIST
I	1398.00		NIST
I	1414.00		NIST
I	1406.00		NIST
I	Outlier 1440.00		NIST
I	1414.00		NIST
I	Outlier 1441.00		NIST
I	1413.00		NIST
I	1416.00		NIST
I	1417.00		NIST
I	1399.00		NIST
I	Outlier 1388.00		NIST
I	Outlier 1388.00		NIST
I	1420.00		NIST
I	1425.00		NIST
I	1413.00		NIST
I	1427.00		NIST
I	1422.00		NIST
I	1422.00		NIST
I	1415.00		NIST
I	1418.00		NIST
I	1398.00		NIST
I	1405.00		NIST
I	1406.00		NIST
I	1405.00		NIST
I	1406.00		NIST
I	1407.00		NIST
I	1410.00		NIST
I	1417.00		NIST
I	1406.00		NIST
I	1432.00		NIST
I	1426.00		NIST
I	1426.00		NIST
I	1414.00		NIST
I	1420.00		NIST
I	1424.00		NIST
I	1426.00		NIST
I	1398.00		NIST
I	1426.00		NIST
I	1433.00		NIST
I	1433.00		NIST
I	1424.00		NIST
I	1433.00		NIST
Tboil	[466.00; 481.03]	K
Tboil	466.00 ± 2.00	K	NIST
Tboil	478.25 ± 1.00	K	NIST
Tboil	481.03 ± 0.30	K	NIST
Tboil	478.30 ± 1.50	K	NIST
Tc	652.97	K	Relay (1.0) Calculated Property
Tfus	195.20 ± 0.50	K	NIST
Vc	0.617	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[368.11; 445.25]	J/mol×K	[504.49; 676.79]
Cp,gas	368.11	J/mol×K	504.49	Joback Calculated Property
Cp,gas	382.26	J/mol×K	533.21	Joback Calculated Property
Cp,gas	395.89	J/mol×K	561.92	Joback Calculated Property
Cp,gas	409.00	J/mol×K	590.64	Joback Calculated Property
Cp,gas	421.59	J/mol×K	619.36	Joback Calculated Property
Cp,gas	433.67	J/mol×K	648.08	Joback Calculated Property
Cp,gas	445.25	J/mol×K	676.79	Joback Calculated Property
η	[0.0006270; 0.0013510]	Pa×s	[293.15; 343.15]
η	0.0013510	Pa×s	293.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0012340	Pa×s	298.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0011310	Pa×s	303.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0010140	Pa×s	308.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0009610	Pa×s	313.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0008890	Pa×s	318.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0008250	Pa×s	323.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007680	Pa×s	328.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0007160	Pa×s	333.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006690	Pa×s	338.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
η	0.0006270	Pa×s	343.15	Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[361.92; 506.23]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.53031e+01
Coefficient B			-4.30962e+03
Coefficient C			-7.49100e+01
Temperature range, min.			361.92
Temperature range, max.			506.23
Pvap	1.33	kPa	361.92	Calculated Property
Pvap	2.95	kPa	377.95	Calculated Property
Pvap	6.03	kPa	393.99	Calculated Property
Pvap	11.51	kPa	410.02	Calculated Property
Pvap	20.70	kPa	426.06	Calculated Property
Pvap	35.38	kPa	442.09	Calculated Property
Pvap	57.81	kPa	458.13	Calculated Property
Pvap	90.82	kPa	474.16	Calculated Property
Pvap	137.78	kPa	490.20	Calculated Property
Pvap	202.64	kPa	506.23	Calculated Property

Similar Compounds

Find more compounds similar to Butanoic acid, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Density and Viscosity Correlation for Several Common Fragrance and Flavor Esters
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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