Chemical Properties of Acetic acid, heptyl ester (CAS 112-06-1)

InChI

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

InChI Key

ZCZSIDMEHXZRLG-UHFFFAOYSA-N

Formula

C9H18O2

SMILES

CCCCCCCOC(C)=O

Molecular Weight¹

158.24

CAS

112-06-1

Other Names

• 1-Heptyl acetate
• Acetate C-7
• Acetic acid n-heptyl ester
• Heptanol acetate
• Heptanyl acetate
• heptyl acetate
• heptyl ethanoate
• n-Heptyl acetate
• n-Heptyl ethanoate

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• ρ_l : Liquid Density (kg/m³).
• 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	0.5706		Relay (1.0) Calculated Property
ΔfG°	-285.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-557.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	23.43	kJ/mol	Joback Calculated Property
ΔvapH°	[56.90; 57.10]	kJ/mol
ΔvapH°	57.10 ± 0.20	kJ/mol	NIST
ΔvapH°	56.90	kJ/mol	NIST
IE	9.65	eV	Relay (1.0) Calculated Property
log10WS	-2.93		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	[1070.00; 1120.00]
Inp	1089.15		NIST
Inp	1110.21		NIST
Inp	1095.00		NIST
Inp	Outlier 1070.00		NIST
Inp	1095.00		NIST
Inp	Outlier 1070.00		NIST
Inp	1086.00		NIST
Inp	1090.00		NIST
Inp	1093.00		NIST
Inp	1099.00		NIST
Inp	1083.00		NIST
Inp	1083.00		NIST
Inp	1091.70		NIST
Inp	1095.00		NIST
Inp	1095.00		NIST
Inp	1096.00		NIST
Inp	1094.00		NIST
Inp	1096.00		NIST
Inp	1096.00		NIST
Inp	1093.00		NIST
Inp	1096.00		NIST
Inp	1095.00		NIST
Inp	1120.00		NIST
Inp	1115.00		NIST
Inp	1111.00		NIST
Inp	1113.00		NIST
Inp	1112.00		NIST
Inp	1085.00		NIST
Inp	1111.00		NIST
Inp	1090.00		NIST
Inp	1094.00		NIST
Inp	1115.00		NIST
Inp	1096.00		NIST
Inp	1111.00		NIST
Inp	1112.00		NIST
Inp	1114.00		NIST
Inp	1111.00		NIST
Inp	1090.00		NIST
Inp	1110.00		NIST
Inp	1110.00		NIST
Inp	1090.00		NIST
Inp	1094.00		NIST
Inp	1090.00		NIST
Inp	1114.00		NIST
Inp	1115.00		NIST
Inp	1118.00		NIST
Inp	1114.00		NIST
Inp	1113.00		NIST
Inp	1095.00		NIST
Inp	1091.00		NIST
Inp	1094.00		NIST
Inp	1089.15		NIST
Inp	Outlier 1070.00		NIST
Inp	1083.00		NIST
Inp	1114.00		NIST
Inp	1095.00		NIST
Inp	1111.00		NIST
Inp	1094.00		NIST
Inp	1096.00		NIST
Ip	[1360.00; 1401.00]
Ip	1385.00		NIST
Ip	1372.00		NIST
Ip	Outlier 1401.00		NIST
Ip	Outlier 1400.00		NIST
Ip	1385.00		NIST
Ip	1385.00		NIST
Ip	1385.00		NIST
Ip	1361.00		NIST
Ip	1374.00		NIST
Ip	1370.00		NIST
Ip	1366.00		NIST
Ip	1377.00		NIST
Ip	1377.00		NIST
Ip	1392.00		NIST
Ip	1392.00		NIST
Ip	1377.00		NIST
Ip	1370.00		NIST
Ip	1386.00		NIST
Ip	1374.00		NIST
Ip	1377.00		NIST
Ip	1385.00		NIST
Ip	1364.00		NIST
Ip	1380.00		NIST
Ip	1369.00		NIST
Ip	1362.00		NIST
Ip	1360.00		NIST
Ip	1370.00		NIST
Ip	1362.00		NIST
Ip	1361.00		NIST
Ip	1385.00		NIST
Ip	1377.00		NIST
Tboil	[464.00; 501.00]	K
Tboil	465.60	K	KDB
Tboil	501.00 ± 3.00	K	NIST
Tboil	464.00 ± 3.00	K	NIST
Tboil	465.60 ± 0.30	K	NIST
Tboil	464.50 ± 1.50	K	NIST
Tc	639.88	K	Relay (1.0) Calculated Property
Tfus	[222.95; 223.00]	K
Tfus	222.95	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	222.95	K	KDB
Tfus	223.00 ± 0.50	K	NIST
Vc	0.567	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	49.20	kJ/mol	432.50	NIST
Pvap	[7.04e-03; 0.10]	kPa	[274.50; 306.10]
Pvap	7.04e-03	kPa	274.50	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	8.51e-03	kPa	276.50	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.01	kPa	278.70	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.01	kPa	281.80	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.02	kPa	284.80	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.02	kPa	287.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.03	kPa	290.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.04	kPa	294.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.05	kPa	297.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.06	kPa	300.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.08	kPa	303.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.10	kPa	306.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
ρl	[852.59; 870.58]	kg/m3	[293.20; 313.20]
ρl	870.58	kg/m3	293.20	Liquid-liquid equilibrium data for ternary systems of water + acetic acid + acetate esters at 293.2 K and 303.2 K and ~ 95 kPa
ρl	852.59	kg/m3	313.20	Liquid-liquid equilibrium data for ternary systems of water + acetic acid + acetate esters at 293.2 K and 303.2 K and ~ 95 kPa

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	[0.0082716; 0.0002611]	Pa×s	[222.97; 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
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			222.97
Temperature range, max.			444.03
η	0.0082716	Pa×s	222.97	Calculated Property
η	0.0041540	Pa×s	247.53	Calculated Property
η	0.0023624	Pa×s	272.09	Calculated Property
η	0.0014751	Pa×s	296.65	Calculated Property
η	0.0009899	Pa×s	321.22	Calculated Property
η	0.0007030	Pa×s	345.78	Calculated Property
η	0.0005224	Pa×s	370.34	Calculated Property
η	0.0004028	Pa×s	394.90	Calculated Property
η	0.0003202	Pa×s	419.47	Calculated Property
η	0.0002611	Pa×s	444.03	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.65]	kPa	[351.54; 490.93]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54381e+01
Coefficient B			-4.25680e+03
Coefficient C			-7.05730e+01
Temperature range, min.			351.54
Temperature range, max.			490.93
Pvap	1.33	kPa	351.54	Calculated Property
Pvap	2.94	kPa	367.03	Calculated Property
Pvap	6.00	kPa	382.52	Calculated Property
Pvap	11.44	kPa	398.00	Calculated Property
Pvap	20.59	kPa	413.49	Calculated Property
Pvap	35.20	kPa	428.98	Calculated Property
Pvap	57.57	kPa	444.47	Calculated Property
Pvap	90.55	kPa	459.95	Calculated Property
Pvap	137.57	kPa	475.44	Calculated Property
Pvap	202.65	kPa	490.93	Calculated Property
Pvap	[8.30; 138.17]	kPa	[387.15; 478.15]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.29169e+02
Coefficient B			-1.14540e+04
Coefficient C			-1.65742e+01
Coefficient D			8.63888e-06
Coefficient E			0.00000e+00
Temperature range, min.			387.15
Temperature range, max.			478.15
Pvap	8.30	kPa	387.15	Calculated Property
Pvap	12.32	kPa	397.26	Calculated Property
Pvap	17.82	kPa	407.37	Calculated Property
Pvap	25.20	kPa	417.48	Calculated Property
Pvap	34.91	kPa	427.59	Calculated Property
Pvap	47.46	kPa	437.71	Calculated Property
Pvap	63.40	kPa	447.82	Calculated Property
Pvap	83.37	kPa	457.93	Calculated Property
Pvap	108.05	kPa	468.04	Calculated Property
Pvap	138.17	kPa	478.15	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, heptyl ester.

Mixtures

• Acetic acid, heptyl ester + Acetic acid + Water
• Acetic acid, heptyl ester + Water

Sources

• KDB Vapor Pressure Data
• 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
• Liquid-liquid equilibrium data for ternary systems of water + acetic acid + acetate esters at 293.2 K and 303.2 K and ~ 95 kPa
• Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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