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 : 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	0.6096		Relay (1.0) Calculated Property
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	2117.78	kPa	Joback Calculated Property
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
I	[1424.00; 1502.00]
I	1460.00		NIST
I	1490.00		NIST
I	1479.00		NIST
I	1493.00		NIST
I	1468.00		NIST
I	1454.00		NIST
I	1490.00		NIST
I	1486.00		NIST
I	1485.00		NIST
I	Outlier 1424.00		NIST
I	1487.00		NIST
I	1468.00		NIST
I	Outlier 1424.00		NIST
I	Outlier 1429.00		NIST
I	1476.00		NIST
I	1502.00		NIST
I	1461.00		NIST
I	1469.00		NIST
I	1490.00		NIST
I	1478.00		NIST
I	1469.00		NIST
I	1461.00		NIST
I	1481.00		NIST
I	1461.00		NIST
I	1467.00		NIST
I	1462.00		NIST
I	1464.00		NIST
I	1467.00		NIST
I	1464.00		NIST
I	1471.00		NIST
I	1467.00		NIST
I	1461.00		NIST
I	1461.00		NIST
I	1468.00		NIST
I	1480.00		NIST
I	1460.00		NIST
I	1478.00		NIST
I	1474.00		NIST
I	1491.00		NIST
I	1480.00		NIST
I	1460.00		NIST
I	1475.00		NIST
I	1490.00		NIST
I	1479.00		NIST
I	1490.00		NIST
I	1490.00		NIST
I	1470.00		NIST
I	1458.00		NIST
I	1477.00		NIST
I	1483.00		NIST
I	1479.00		NIST
I	1473.00		NIST
I	1472.30		NIST
I	1482.00		NIST
I	1497.00		NIST
I	1491.00		NIST
I	1467.00		NIST
I	1467.00		NIST
I	1483.00		NIST
I	1483.00		NIST
I	1454.00		NIST
I	1483.00		NIST
I	Outlier 1439.00		NIST
I	1469.00		NIST
I	1483.00		NIST
I	1483.00		NIST
I	1459.00		NIST
I	1483.00		NIST
I	1482.00		NIST
I	1461.00		NIST
I	1464.00		NIST
I	1468.00		NIST
I	1482.00		NIST
I	1467.00		NIST
I	Outlier 1439.00		NIST
I	1483.00		NIST
I	1502.00		NIST
I	1478.00		NIST
I	1493.00		NIST
I	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	657.55	K	Relay (1.0) Calculated Property
Tfus	[234.65; 291.65]	K
Tfus	291.65	K	KDB
Tfus	234.65 ± 0.50	K	NIST
Vc	0.624	m3/kmol	Relay (1.0) Calculated Property

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	[0.0036571; 0.0002549]	Pa×s	[263.15; 459.21]	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.			263.15
Temperature range, max.			459.21
η	0.0036571	Pa×s	263.15	Calculated Property
η	0.0022698	Pa×s	284.93	Calculated Property
η	0.0015075	Pa×s	306.72	Calculated Property
η	0.0010571	Pa×s	328.50	Calculated Property
η	0.0007747	Pa×s	350.29	Calculated Property
η	0.0005888	Pa×s	372.07	Calculated Property
η	0.0004613	Pa×s	393.86	Calculated Property
η	0.0003707	Pa×s	415.64	Calculated Property
η	0.0003045	Pa×s	437.42	Calculated Property
η	0.0002549	Pa×s	459.21	Calculated Property

Similar Compounds

Find more compounds similar to Acetic acid, octyl ester.

Sources

• 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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