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

• 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	0.5774		Relay (1.0) Calculated Property
ΔfG°	-285.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-545.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.43	kJ/mol	Joback Calculated Property
ΔvapH°	52.93	kJ/mol	Relay (1.0) Calculated Property
IE	9.76	eV	Relay (1.0) Calculated Property
log10WS	-2.56		Relay (1.0) Calculated Property
logPoct/wat	2.520		Crippen Calculated Property
McVol	145.110	ml/mol	McGowan Calculated Property
Pc	2318.07	kPa	Joback Calculated Property
Inp	[1074.00; 1136.00]
Inp	1074.00		NIST
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	1089.00		NIST
Inp	1079.95		NIST
Inp	1090.00		NIST
Inp	1114.00		NIST
Inp	1083.00		NIST
Inp	1105.00		NIST
Inp	1091.00		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	639.68	K	Relay (1.0) Calculated Property
Tfus	215.70 ± 0.50	K	NIST
Vc	0.566	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.02; 1.00]	kPa	[278.30; 333.30]
Pvap	0.02	kPa	278.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.02	kPa	280.70	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.03	kPa	283.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.03	kPa	285.80	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.04	kPa	288.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.10	kPa	298.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.14	kPa	303.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.14	kPa	303.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.20	kPa	308.20	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.28	kPa	313.30	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.40	kPa	318.50	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.54	kPa	323.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.68	kPa	326.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.76	kPa	328.40	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	0.86	kPa	330.60	Vapour pressures and enthalpies of vaporization of aliphatic esters
Pvap	1.00	kPa	333.30	Vapour pressures and enthalpies of vaporization of aliphatic esters

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.74; 491.76]	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			2.01160e+01
Coefficient B			8.04040e-01
Coefficient C			-3.71200e-04
Coefficient D			3.88000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.74	J/mol×K	273.00	Calculated Property
Cp,gas	259.83	J/mol×K	353.78	Calculated Property
Cp,gas	302.60	J/mol×K	434.56	Calculated Property
Cp,gas	341.20	J/mol×K	515.33	Calculated Property
Cp,gas	375.73	J/mol×K	596.11	Calculated Property
Cp,gas	406.32	J/mol×K	676.89	Calculated Property
Cp,gas	433.10	J/mol×K	757.67	Calculated Property
Cp,gas	456.18	J/mol×K	838.44	Calculated Property
Cp,gas	475.69	J/mol×K	919.22	Calculated Property
Cp,gas	491.76	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0104505; 0.0002611]	Pa×s	[215.70; 444.03]	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			-1.17359e+01
Coefficient B			1.54760e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			215.70
Temperature range, max.			444.03
η	0.0104505	Pa×s	215.70	Calculated Property
η	0.0049116	Pa×s	241.07	Calculated Property
η	0.0026653	Pa×s	266.44	Calculated Property
η	0.0016086	Pa×s	291.81	Calculated Property
η	0.0010525	Pa×s	317.18	Calculated Property
η	0.0007333	Pa×s	342.55	Calculated Property
η	0.0005370	Pa×s	367.92	Calculated Property
η	0.0004094	Pa×s	393.29	Calculated Property
η	0.0003225	Pa×s	418.66	Calculated Property
η	0.0002611	Pa×s	444.03	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[340.42; 487.78]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
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

• Cheméo Relay (1.0)
• 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

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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.