Chemical Properties of Propanoic acid, hexyl ester (CAS 2445-76-3)

InChI

InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3

InChI Key

GOKKOFHHJFGZHW-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCCOC(=O)CC

Molecular Weight¹

158.24

CAS

2445-76-3

Other Names

• 1-Hexyl propionate
• Hexyl propanoate
• Hexyl propionate
• Propionic acid, hexyl ester
• n-Hexyl n-propionate
• n-Hexyl propionate

• 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).
• 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
ΔfG°	-209.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-473.89	kJ/mol	Joback Calculated Property
ΔfusH°	21.85	kJ/mol	Joback Calculated Property
ΔvapH°	44.78	kJ/mol	Joback Calculated Property
log10WS	-2.45		Crippen Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2412.37	kPa	Joback Calculated Property
Inp	[1074.00; 1136.00]
Inp	1079.95		NIST
Inp	1100.99		NIST
Inp	1084.00		NIST
Inp	1081.00		NIST
Inp	1082.00		NIST
Inp	1090.00		NIST
Inp	1086.00		NIST
Inp	1086.00		NIST
Inp	1088.00		NIST
Inp	1074.00		NIST
Inp	1090.00		NIST
Inp	1085.00		NIST
Inp	1114.00		NIST
Inp	1088.00		NIST
Inp	1091.00		NIST
Inp	1088.00		NIST
Inp	1091.00		NIST
Inp	1083.00		NIST
Inp	1086.00		NIST
Inp	1074.00		NIST
Inp	1089.00		NIST
Inp	1108.00		NIST
Inp	1085.00		NIST
Inp	1108.00		NIST
Inp	1105.00		NIST
Inp	1086.00		NIST
Inp	1091.00		NIST
Inp	1109.00		NIST
Inp	1084.00		NIST
Inp	Outlier 1136.00		NIST
Inp	1088.00		NIST
Inp	1114.00		NIST
Inp	1074.00		NIST
Inp	1103.00		NIST
Inp	1088.00		NIST
Inp	1074.00		NIST
Inp	1105.00		NIST
Inp	1091.00		NIST
Inp	1114.00		NIST
Inp	1089.00		NIST
Inp	1079.95		NIST
Inp	1090.00		NIST
Inp	1083.00		NIST
I	[1316.00; 1379.00]
I	1353.00		NIST
I	1330.00		NIST
I	1362.00		NIST
I	Outlier 1378.00		NIST
I	1358.00		NIST
I	1339.00		NIST
I	1333.00		NIST
I	1354.00		NIST
I	1355.00		NIST
I	1342.00		NIST
I	1332.00		NIST
I	1317.00		NIST
I	1319.00		NIST
I	1353.00		NIST
I	1339.00		NIST
I	1325.00		NIST
I	1316.00		NIST
I	1342.00		NIST
I	Outlier 1379.00		NIST
I	1327.00		NIST
I	1327.00		NIST
I	1349.00		NIST
I	1349.00		NIST
I	1349.00		NIST
I	1344.00		NIST
I	1349.00		NIST
I	1326.00		NIST
I	1349.00		NIST
I	1350.00		NIST
I	1350.00		NIST
I	1353.00		NIST
I	1339.00		NIST
I	1342.00		NIST
I	1349.00		NIST
Tboil	[458.65; 463.15]	K
Tboil	458.65 ± 1.00	K	NIST
Tboil	463.15 ± 0.30	K	NIST
Tc	655.29	K	Joback Calculated Property
Tfus	215.70 ± 0.50	K	NIST
Vc	0.564	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[322.89; 395.29]	J/mol×K	[481.61; 655.29]
Cp,gas	322.89	J/mol×K	481.61	Joback Calculated Property
Cp,gas	336.15	J/mol×K	510.56	Joback Calculated Property
Cp,gas	348.92	J/mol×K	539.50	Joback Calculated Property
Cp,gas	361.21	J/mol×K	568.45	Joback Calculated Property
Cp,gas	373.04	J/mol×K	597.40	Joback Calculated Property
Cp,gas	384.40	J/mol×K	626.35	Joback Calculated Property
Cp,gas	395.29	J/mol×K	655.29	Joback Calculated Property
η	[0.0002395; 0.0033103]	Pa×s	[263.35; 481.61]
η	0.0033103	Pa×s	263.35	Joback Calculated Property
η	0.0016384	Pa×s	299.73	Joback Calculated Property
η	0.0009442	Pa×s	336.10	Joback Calculated Property
η	0.0006060	Pa×s	372.48	Joback Calculated Property
η	0.0004209	Pa×s	408.86	Joback Calculated Property
η	0.0003103	Pa×s	445.23	Joback Calculated Property
η	0.0002395	Pa×s	481.61	Joback Calculated Property
Pvap	[0.02; 1.00]	kPa	[278.30; 333.30]
Pvap	0.02	kPa	278.30	Vapour ...
Pvap	0.02	kPa	280.70	Vapour ...
Pvap	0.03	kPa	283.40	Vapour ...
Pvap	0.03	kPa	285.80	Vapour ...
Pvap	0.04	kPa	288.20	Vapour ...
Pvap	0.10	kPa	298.40	Vapour ...
Pvap	0.14	kPa	303.20	Vapour ...
Pvap	0.14	kPa	303.20	Vapour ...
Pvap	0.20	kPa	308.20	Vapour ...
Pvap	0.28	kPa	313.30	Vapour ...
Pvap	0.40	kPa	318.50	Vapour ...
Pvap	0.54	kPa	323.40	Vapour ...
Pvap	0.68	kPa	326.40	Vapour ...
Pvap	0.76	kPa	328.40	Vapour ...
Pvap	0.86	kPa	330.60	Vapour ...
Pvap	1.00	kPa	333.30	Vapour ...

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[340.42; 487.78]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.46290e+01
Coefficient B			-3.91943e+03
Coefficient C			-6.71260e+01
Temperature range, min.			340.42
Temperature range, max.			487.78
Pvap	1.33	kPa	340.42	Calculated Property
Pvap	3.00	kPa	356.79	Calculated Property
Pvap	6.18	kPa	373.17	Calculated Property
Pvap	11.85	kPa	389.54	Calculated Property
Pvap	21.33	kPa	405.91	Calculated Property
Pvap	36.36	kPa	422.29	Calculated Property
Pvap	59.13	kPa	438.66	Calculated Property
Pvap	92.29	kPa	455.03	Calculated Property
Pvap	138.96	kPa	471.41	Calculated Property
Pvap	202.66	kPa	487.78	Calculated Property

Similar Compounds

Find more compounds similar to Propanoic acid, hexyl ester.

Sources

• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of aliphatic esters
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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