Chemical Properties of Acetic acid, octyl ester (CAS 112-14-1)

InChI

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

InChI Key

YLYBTZIQSIBWLI-UHFFFAOYSA-N

Formula

C10H20O2

SMILES

CCCCCCCCOC(C)=O

Molecular Weight¹

172.26

CAS

112-14-1

Other Names

• 1-Octanol acetate
• 1-acetoxyoctane
• 1-octyl acetate
• Acetate C-8
• Acetic acid n-octyl ester
• NSC 67348
• Octanol acetate
• caprylyl acetate
• ethanoic acid, octyl ester
• n-Octanyl acetate
• n-Octyl ethanoate
• n-octyl acetate
• octyl acetate
• octyl alcohol acetate
• octyl 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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.5370		PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
ΔfG°	-277.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-578.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.03	kJ/mol	Joback Calculated Property
ΔvapH°	[60.70; 61.70]	kJ/mol
ΔvapH°	60.70 ± 0.40	kJ/mol	NIST
ΔvapH°	61.70	kJ/mol	NIST
IE	9.60	eV	Relay (1.0) Calculated Property
log10WS	-3.43		Relay (1.0) Calculated Property
logPoct/wat	2.910		Crippen Calculated Property
McVol	159.200	ml/mol	McGowan Calculated Property
Pc	1985.97	kPa	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Inp	[1172.00; 1222.00]
Inp	1190.56		NIST
Inp	1211.65		NIST
Inp	1192.00		NIST
Inp	1191.90		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1194.00		NIST
Inp	1194.00		NIST
Inp	1188.00		NIST
Inp	1189.00		NIST
Inp	1190.00		NIST
Inp	Outlier 1178.00		NIST
Inp	1194.00		NIST
Inp	1191.00		NIST
Inp	1195.00		NIST
Inp	1189.40		NIST
Inp	1198.00		NIST
Inp	1194.00		NIST
Inp	1215.00		NIST
Inp	1196.00		NIST
Inp	1210.00		NIST
Inp	1211.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1199.00		NIST
Inp	1194.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	Outlier 1172.00		NIST
Inp	1210.00		NIST
Inp	1211.00		NIST
Inp	1210.00		NIST
Inp	Outlier 1222.00		NIST
Inp	1185.00		NIST
Inp	1213.00		NIST
Inp	1211.00		NIST
Inp	1211.00		NIST
Inp	1210.00		NIST
Inp	1214.00		NIST
Inp	1208.00		NIST
Inp	1208.00		NIST
Inp	1210.00		NIST
Inp	1191.00		NIST
Inp	1213.00		NIST
Inp	1189.00		NIST
Inp	1211.00		NIST
Inp	1211.00		NIST
Inp	1191.00		NIST
Inp	1189.00		NIST
Inp	1213.00		NIST
Inp	1195.00		NIST
Inp	1213.00		NIST
Inp	1191.00		NIST
Inp	1210.00		NIST
Inp	1210.00		NIST
Inp	1193.00		NIST
Inp	1199.00		NIST
Inp	1199.00		NIST
Inp	1196.00		NIST
Inp	1196.00		NIST
Inp	1195.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1197.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1190.00		NIST
Inp	1193.00		NIST
Inp	1192.00		NIST
Inp	1196.00		NIST
Inp	1199.00		NIST
Inp	1216.00		NIST
Inp	Outlier 1219.00		NIST
Inp	1208.00		NIST
Inp	1213.00		NIST
Inp	1210.00		NIST
Inp	1213.00		NIST
Inp	1209.00		NIST
Inp	1211.00		NIST
Inp	1214.00		NIST
Inp	1188.00		NIST
Inp	1204.00		NIST
Inp	1209.00		NIST
Inp	1213.00		NIST
Inp	1184.00		NIST
Inp	1188.00		NIST
Inp	1205.00		NIST
Inp	1188.00		NIST
Inp	1189.00		NIST
Inp	1191.00		NIST
Inp	1190.00		NIST
Inp	1211.00		NIST
Inp	1207.00		NIST
Inp	1211.00		NIST
Inp	1190.00		NIST
Inp	1193.00		NIST
Inp	1194.00		NIST
Inp	1213.00		NIST
Inp	1206.00		NIST
Inp	1200.00		NIST
Inp	1190.00		NIST
Inp	1197.00		NIST
Inp	1190.00		NIST
Inp	1193.00		NIST
Inp	1197.00		NIST
Inp	1192.00		NIST
Inp	1194.00		NIST
Inp	1199.00		NIST
Inp	1192.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	1190.00		NIST
Inp	1193.00		NIST
Inp	1198.00		NIST
Inp	1210.00		NIST
Inp	1194.00		NIST
Inp	1189.00		NIST
Inp	1204.00		NIST
Inp	1214.00		NIST
Inp	1202.00		NIST
Inp	1204.00		NIST
Inp	1187.00		NIST
Inp	1215.00		NIST
Inp	1215.00		NIST
Inp	1210.00		NIST
Inp	1216.00		NIST
Inp	1213.00		NIST
Inp	Outlier 1220.00		NIST
Inp	1210.00		NIST
Inp	1193.00		NIST
Inp	1200.00		NIST
Inp	1193.00		NIST
Inp	1204.00		NIST
Inp	1200.00		NIST
Inp	1205.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	1193.00		NIST
Inp	1200.00		NIST
Inp	1210.00		NIST
Inp	1213.00		NIST
Inp	1208.00		NIST
Inp	1189.00		NIST
Inp	1196.00		NIST
Inp	1197.00		NIST
Inp	1194.00		NIST
Inp	1211.00		NIST
Inp	1206.00		NIST
Inp	1193.00		NIST
Inp	1192.00		NIST
Inp	1198.00		NIST
Inp	1187.00		NIST
Inp	1199.00		NIST
Inp	1190.56		NIST
Inp	Outlier 1178.00		NIST
Ip	[1424.00; 1502.00]
Ip	1460.00		NIST
Ip	1490.00		NIST
Ip	1479.00		NIST
Ip	1493.00		NIST
Ip	1468.00		NIST
Ip	1454.00		NIST
Ip	1490.00		NIST
Ip	1486.00		NIST
Ip	1485.00		NIST
Ip	Outlier 1424.00		NIST
Ip	1487.00		NIST
Ip	1468.00		NIST
Ip	Outlier 1424.00		NIST
Ip	Outlier 1429.00		NIST
Ip	1476.00		NIST
Ip	1502.00		NIST
Ip	1461.00		NIST
Ip	1469.00		NIST
Ip	1490.00		NIST
Ip	1478.00		NIST
Ip	1469.00		NIST
Ip	1461.00		NIST
Ip	1481.00		NIST
Ip	1461.00		NIST
Ip	1467.00		NIST
Ip	1462.00		NIST
Ip	1464.00		NIST
Ip	1467.00		NIST
Ip	1464.00		NIST
Ip	1471.00		NIST
Ip	1467.00		NIST
Ip	1461.00		NIST
Ip	1461.00		NIST
Ip	1468.00		NIST
Ip	1480.00		NIST
Ip	1460.00		NIST
Ip	1478.00		NIST
Ip	1474.00		NIST
Ip	1491.00		NIST
Ip	1480.00		NIST
Ip	1460.00		NIST
Ip	1475.00		NIST
Ip	1490.00		NIST
Ip	1479.00		NIST
Ip	1490.00		NIST
Ip	1490.00		NIST
Ip	1470.00		NIST
Ip	1458.00		NIST
Ip	1477.00		NIST
Ip	1483.00		NIST
Ip	1479.00		NIST
Ip	1473.00		NIST
Ip	1472.30		NIST
Ip	1482.00		NIST
Ip	1497.00		NIST
Ip	1491.00		NIST
Ip	1467.00		NIST
Ip	1467.00		NIST
Ip	1483.00		NIST
Ip	1483.00		NIST
Ip	1454.00		NIST
Ip	1483.00		NIST
Ip	Outlier 1439.00		NIST
Ip	1469.00		NIST
Ip	1483.00		NIST
Ip	1483.00		NIST
Ip	1459.00		NIST
Ip	1483.00		NIST
Ip	1482.00		NIST
Ip	1461.00		NIST
Ip	1464.00		NIST
Ip	1468.00		NIST
Ip	1482.00		NIST
Ip	1467.00		NIST
Ip	Outlier 1439.00		NIST
Ip	1483.00		NIST
Ip	1502.00		NIST
Ip	1478.00		NIST
Ip	1493.00		NIST
Ip	1485.00		NIST
Tboil	[480.15; 486.15]	K
Tboil	483.20	K	NIST
Tboil	482.00 ± 4.00	K	NIST
Tboil	484.65 ± 1.00	K	NIST
Tboil	486.15 ± 2.00	K	NIST
Tboil	483.20 ± 1.50	K	NIST
Tboil	480.15 ± 1.00	K	NIST
Tc	661.00	K	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value
Tfus	[234.65; 291.65]	K
Tfus	234.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	291.65	K	KDB
Tfus	234.65 ± 0.50	K	NIST
Vc	0.654	m3/kmol	PSRK revision IV (2005), critical constants and acentric factors of 1000 components Compiled value

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔvapH	[47.80; 54.90]	kJ/mol	[375.50; 408.50]
ΔvapH	54.90	kJ/mol	375.50	NIST
ΔvapH	47.80	kJ/mol	408.50	NIST
Pvap	[1.97e-03; 0.04]	kPa	[274.50; 309.20]
Pvap	1.97e-03	kPa	274.50	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	3.12e-03	kPa	278.70	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	4.13e-03	kPa	281.80	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	5.29e-03	kPa	284.80	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	7.28e-03	kPa	287.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	9.48e-03	kPa	290.90	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.01	kPa	294.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.02	kPa	297.00	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.02	kPa	300.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.03	kPa	303.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.03	kPa	306.10	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
Pvap	0.04	kPa	309.20	Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates

Pressure Dependent Properties

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	[0.0046198; 0.0002481]	Pa×s	[253.65; 462.70]	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.			253.65
Temperature range, max.			462.70
η	0.0046198	Pa×s	253.65	Calculated Property
η	0.0026841	Pa×s	276.88	Calculated Property
η	0.0016962	Pa×s	300.11	Calculated Property
η	0.0011450	Pa×s	323.33	Calculated Property
η	0.0008147	Pa×s	346.56	Calculated Property
η	0.0006050	Pa×s	369.79	Calculated Property
η	0.0004654	Pa×s	393.02	Calculated Property
η	0.0003686	Pa×s	416.24	Calculated Property
η	0.0002993	Pa×s	439.47	Calculated Property
η	0.0002481	Pa×s	462.70	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, octyl 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).
• PSRK revision IV (2005), critical constants and acentric factors of 1000 components ChEDL chemicals 1.5.2, from Horstmann, S.; Jabłoniec, A.; Krafczyk, J.; Fischer, K.; Gmehling, J. PSRK Group Contribution Equation of State: Comprehensive Revision and Extension IV, Including Critical Constants and α-Function Parameters for 1000 Components. Fluid Phase Equilib. 2005, 227, 157-164.
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapour pressures and enthalpies of vaporization of a series of the linear n-alkyl acetates
• Parametric Analysis of Mandelic Acid Separation from Aqueous Solutions by Using Secondary Amine Mixture (Amberlite LA-2) in Various Diluents
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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