Chemical Properties of Nonanoic acid, ethyl ester (CAS 123-29-5)

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

InChI Key

BYEVBITUADOIGY-UHFFFAOYSA-N

Formula

C11H22O2

SMILES

CCCCCCCCC(=O)OCC

Molecular Weight¹

186.29

CAS

123-29-5

Other Names

• Ethyl n-nonanoate
• Ethyl nonylate
• Wine ether
• ethyl nonanoate
• ethyl pelargonate

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase 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_fH°_liquid : Liquid phase 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).
• ρ_l : Liquid Density (kg/m³).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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.

Contents

1. Physical Properties
2. Temperature Dependent Properties
3. Pressure Dependent Properties
4. Datasets
5. Correlations
6. Similar Compounds
7. Mixtures
8. Sources

Physical Properties

Property	Value	Unit	Source
ω	0.6436		Relay (1.0) Calculated Property
ΔfG°	-268.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-590.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-653.90 ± 2.10	kJ/mol	NIST
ΔfusH°	28.61	kJ/mol	Joback Calculated Property
ΔvapH°	[63.90; 64.00]	kJ/mol
ΔvapH°	64.00 ± 1.00	kJ/mol	NIST
ΔvapH°	63.90	kJ/mol	NIST
IE	9.55	eV	Relay (1.0) Calculated Property
log10WS	[-3.80; -3.80]
log10WS	-3.80		Aq. Solubility Prediction
log10WS	-3.80		Estimated Solubility
logPoct/wat	3.300		Crippen Calculated Property
McVol	173.290	ml/mol	McGowan Calculated Property
Pc	1942.37	kPa	Joback Calculated Property
Inp	[1268.00; 1320.00]
Inp	1274.00		NIST
Inp	1277.00		NIST
Inp	1284.00		NIST
Inp	1284.00		NIST
Inp	1304.00		NIST
Inp	1277.00		NIST
Inp	1279.00		NIST
Inp	1279.00		NIST
Inp	1281.00		NIST
Inp	1295.00		NIST
Inp	1294.00		NIST
Inp	1294.00		NIST
Inp	Outlier 1319.00		NIST
Inp	Outlier 1320.00		NIST
Inp	Outlier 1319.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1288.00		NIST
Inp	1296.00		NIST
Inp	1280.00		NIST
Inp	1296.00		NIST
Inp	1294.00		NIST
Inp	1296.00		NIST
Inp	1297.00		NIST
Inp	1294.00		NIST
Inp	1285.00		NIST
Inp	1297.00		NIST
Inp	1282.00		NIST
Inp	Outlier 1319.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1279.00		NIST
Inp	1280.00		NIST
Inp	1275.00		NIST
Inp	1279.00		NIST
Inp	1282.00		NIST
Inp	1279.00		NIST
Inp	1295.00		NIST
Inp	1298.00		NIST
Inp	1300.00		NIST
Inp	1296.00		NIST
Inp	1293.00		NIST
Inp	1294.00		NIST
Inp	1296.00		NIST
Inp	1288.00		NIST
Inp	1280.00		NIST
Inp	1294.00		NIST
Inp	1294.00		NIST
Inp	1298.00		NIST
Inp	1268.00		NIST
Inp	1281.00		NIST
Inp	1279.00		NIST
Inp	1279.00		NIST
Inp	1280.00		NIST
Inp	1280.00		NIST
Inp	1294.00		NIST
Inp	Outlier 1320.00		NIST
Inp	1282.00		NIST
Inp	1295.00		NIST
Inp	1279.00		NIST
Inp	Outlier 1319.00		NIST
Inp	1274.00		NIST
Inp	1277.00		NIST
Ip	[1509.00; 1581.00]
Ip	1548.00		NIST
Ip	Outlier 1579.00		NIST
Ip	1538.00		NIST
Ip	Outlier 1580.00		NIST
Ip	1531.00		NIST
Ip	1570.00		NIST
Ip	1541.00		NIST
Ip	1531.00		NIST
Ip	1530.00		NIST
Ip	1530.00		NIST
Ip	1563.00		NIST
Ip	1528.00		NIST
Ip	1537.00		NIST
Ip	1528.00		NIST
Ip	1526.00		NIST
Ip	1553.00		NIST
Ip	1535.00		NIST
Ip	1536.00		NIST
Ip	1541.00		NIST
Ip	1532.00		NIST
Ip	1509.00		NIST
Ip	1533.00		NIST
Ip	1521.00		NIST
Ip	1520.00		NIST
Ip	1521.00		NIST
Ip	1525.00		NIST
Ip	1545.00		NIST
Ip	1527.00		NIST
Ip	1529.00		NIST
Ip	1527.00		NIST
Ip	1529.00		NIST
Ip	1534.00		NIST
Ip	1520.00		NIST
Ip	1526.00		NIST
Ip	1526.00		NIST
Ip	Outlier 1581.00		NIST
Ip	Outlier 1581.00		NIST
Ip	Outlier 1581.00		NIST
Ip	1568.00		NIST
Ip	1523.00		NIST
Ip	1552.00		NIST
Ip	1523.00		NIST
Ip	1548.00		NIST
Ip	1570.00		NIST
Ip	1531.00		NIST
Ip	1535.00		NIST
Ip	1533.00		NIST
Ip	1545.00		NIST
Tboil	[490.15; 500.15]	K
Tboil	500.15 ± 1.00	K	NIST
Tboil	500.15 ± 1.00	K	NIST
Tboil	500.15 ± 2.00	K	NIST
Tboil	490.15 ± 8.00	K	NIST
Tc	[663.90; 673.96]	K
Tc	664.00	K	IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 Compiled value
Tc	663.90 ± 3.00	K	NIST
Tc	673.96 ± 6.00	K	NIST
Tfus	[228.70; 232.80]	K
Tfus	232.80	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	232.80	K	Aq. Solubility Prediction
Tfus	228.70 ± 0.20	K	NIST
Vc	0.679	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ρl	866.30	kg/m3	293.20	Modeling extraction equilibria of butyric acid distributed between water and tri-n-butyl amine/diluent or tri-n-butyl phosphate/diluent system: Extension of the LSER approach

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	392.20	K	3.10	NIST

Datasets

1. Molar heat capacity at constant pressure, J/K/mol (1)
2. Speed of sound, m/s (1)

Molar heat capacity at constant pressure, J/K/mol

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Molar heat capacity at constant pressure, J/K/mol - Liquid
303.31	110.00	371.00
303.25	5000.00	371.00
303.22	9980.00	370.00
303.21	15150.00	369.00
303.24	20090.00	369.00
303.27	24930.00	368.00
313.23	170.00	377.00
313.26	5090.00	377.00
313.24	9850.00	376.00
313.22	14910.00	376.00
313.21	19900.00	375.00
313.24	24930.00	374.00
323.22	110.00	386.00
323.19	4970.00	385.00
323.23	10020.00	384.00
323.26	15190.00	383.00
323.24	20090.00	382.00
323.22	24920.00	382.00
333.18	140.00	394.00
333.16	4930.00	393.00
333.18	9950.00	393.00
333.21	15110.00	393.00
333.19	20150.00	392.00
333.23	25020.00	392.00
343.20	110.00	401.00
343.19	5070.00	400.00
343.19	9940.00	400.00
343.19	14950.00	400.00
343.21	19870.00	399.00
343.22	25210.00	399.00
353.14	160.00	407.00
353.11	4910.00	407.00
353.14	10160.00	406.00
353.15	14930.00	406.00
353.20	20210.00	405.00
353.23	25190.00	405.00
363.12	110.00	414.00
363.14	5090.00	413.00
363.17	10020.00	413.00
363.16	15060.00	412.00
363.17	20130.00	411.00
363.19	25160.00	410.00
373.12	100.00	420.00
373.12	4830.00	420.00
373.13	10020.00	419.00
373.13	15150.00	418.00
373.14	20170.00	418.00
373.14	24950.00	417.00
383.18	160.00	427.00
383.20	4950.00	426.00
383.20	10190.00	425.00
383.20	15000.00	425.00
383.22	20130.00	424.00
383.22	24950.00	424.00
393.18	110.00	434.00
393.18	5090.00	433.00
393.18	10020.00	433.00
393.19	15150.00	433.00
393.20	20190.00	432.00
393.24	24960.00	432.00
Reference

Speed of sound, m/s

Fixed		Measured
Temperature, K - Liquid	Pressure, kPa - Liquid	Speed of sound, m/s - Liquid
295.67	100.00	1303.3
303.48	100.00	1273.9
313.77	100.00	1224.9
323.68	100.00	1183.3
334.94	100.00	1142.9
343.51	100.00	1107.8
354.18	100.00	1065.4
364.18	100.00	1028.8
371.99	100.00	1003.0
381.89	100.00	965.2
391.89	100.00	932.1
405.01	100.00	884.0
413.84	100.00	861.2
422.07	100.00	827.6
432.93	100.00	797.1
443.70	100.00	767.3
452.83	100.00	739.6
464.19	100.00	703.5
471.88	100.00	683.0
482.75	100.00	652.6
295.53	1000.00	1318.3
303.26	1000.00	1278.4
313.14	1000.00	1242.7
324.85	1000.00	1195.5
333.21	1000.00	1163.1
343.24	1000.00	1123.8
352.22	1000.00	1085.5
363.30	1000.00	1046.0
371.91	1000.00	1012.3
384.30	1000.00	971.3
391.75	1000.00	939.5
403.31	1000.00	902.3
412.98	1000.00	870.1
421.83	1000.00	842.1
431.53	1000.00	808.9
442.94	1000.00	779.7
452.50	1000.00	750.6
462.68	1000.00	720.1
471.87	1000.00	693.4
482.55	1000.00	665.4
493.00	1000.00	637.4
502.95	1000.00	607.9
513.20	1000.00	581.3
522.13	1000.00	555.5
533.35	1000.00	519.4
543.62	1000.00	491.0
552.71	1000.00	458.7
562.08	1000.00	428.6
571.96	1000.00	387.2
295.41	3000.00	1327.1
303.22	3000.00	1296.2
313.56	3000.00	1252.4
324.78	3000.00	1204.3
332.93	3000.00	1175.1
342.88	3000.00	1137.2
351.94	3000.00	1098.9
362.97	3000.00	1063.9
372.73	3000.00	1024.3
381.96	3000.00	995.2
391.81	3000.00	961.1
403.46	3000.00	921.8
412.73	3000.00	893.7
422.02	3000.00	862.5
432.05	3000.00	827.6
443.11	3000.00	796.4
452.88	3000.00	771.1
462.31	3000.00	743.5
471.80	3000.00	718.5
482.56	3000.00	691.9
492.57	3000.00	660.7
502.65	3000.00	635.1
512.83	3000.00	609.6
522.31	3000.00	583.9
533.60	3000.00	552.1
542.72	3000.00	528.8
552.52	3000.00	500.5
562.48	3000.00	468.4
571.78	3000.00	435.9
582.39	3000.00	393.3
591.81	3000.00	351.2
295.35	5000.00	1336.6
303.41	5000.00	1298.0
314.03	5000.00	1262.6
323.64	5000.00	1215.5
334.21	5000.00	1185.0
343.12	5000.00	1153.6
353.27	5000.00	1106.1
361.97	5000.00	1078.7
371.77	5000.00	1046.8
381.51	5000.00	1011.2
391.70	5000.00	974.2
403.82	5000.00	929.8
413.05	5000.00	904.2
421.50	5000.00	875.4
431.84	5000.00	850.9
443.15	5000.00	814.1
452.65	5000.00	786.9
462.49	5000.00	763.0
471.86	5000.00	737.7
482.62	5000.00	709.2
492.67	5000.00	681.7
503.42	5000.00	655.5
512.90	5000.00	633.5
522.36	5000.00	609.3
533.69	5000.00	581.4
542.91	5000.00	553.5
552.72	5000.00	527.6
562.32	5000.00	499.9
572.37	5000.00	472.0
582.01	5000.00	439.9
592.38	5000.00	398.5
295.29	7000.00	1342.4
303.30	7000.00	1307.0
313.45	7000.00	1266.0
322.95	7000.00	1231.4
334.21	7000.00	1191.7
343.31	7000.00	1157.3
353.32	7000.00	1114.4
362.59	7000.00	1085.6
373.26	7000.00	1045.8
383.69	7000.00	1011.5
391.74	7000.00	985.8
403.36	7000.00	943.9
412.81	7000.00	917.8
422.00	7000.00	891.0
431.88	7000.00	861.7
443.00	7000.00	835.6
452.64	7000.00	805.0
462.34	7000.00	783.1
471.86	7000.00	756.6
482.58	7000.00	727.2
492.66	7000.00	704.9
502.91	7000.00	681.8
512.78	7000.00	655.0
522.19	7000.00	631.9
533.43	7000.00	605.6
542.79	7000.00	583.0
552.61	7000.00	558.1
562.40	7000.00	532.0
572.13	7000.00	504.6
582.26	7000.00	473.6
592.79	7000.00	438.3
295.24	10000.00	1348.5
303.18	10000.00	1318.0
313.08	10000.00	1283.3
323.39	10000.00	1246.8
332.89	10000.00	1208.8
343.10	10000.00	1170.1
352.39	10000.00	1135.0
363.00	10000.00	1106.9
373.24	10000.00	1068.4
383.17	10000.00	1037.3
391.74	10000.00	1009.8
403.47	10000.00	968.6
412.73	10000.00	936.6
421.98	10000.00	916.0
431.86	10000.00	888.7
443.02	10000.00	860.3
452.68	10000.00	835.1
462.43	10000.00	804.8
471.95	10000.00	783.4
482.62	10000.00	759.9
492.48	10000.00	735.7
503.08	10000.00	709.9
512.80	10000.00	689.4
522.38	10000.00	662.0
533.52	10000.00	637.0
542.76	10000.00	619.6
552.76	10000.00	596.5
562.45	10000.00	574.7
572.32	10000.00	549.0
582.35	10000.00	525.5
593.15	10000.00	495.3
Reference

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[255.17; 594.94]	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			1.82980e+01
Coefficient B			9.94040e-01
Coefficient C			-4.80000e-04
Coefficient D			6.26000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	255.17	J/mol×K	273.00	Calculated Property
Cp,gas	312.66	J/mol×K	353.78	Calculated Property
Cp,gas	364.76	J/mol×K	434.56	Calculated Property
Cp,gas	411.65	J/mol×K	515.33	Calculated Property
Cp,gas	453.55	J/mol×K	596.11	Calculated Property
Cp,gas	490.64	J/mol×K	676.89	Calculated Property
Cp,gas	523.13	J/mol×K	757.67	Calculated Property
Cp,gas	551.21	J/mol×K	838.44	Calculated Property
Cp,gas	575.08	J/mol×K	919.22	Calculated Property
Cp,gas	594.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0114481; 0.0002601]	Pa×s	[231.43; 467.10]	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			-1.19707e+01
Coefficient B			1.73592e+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.			231.43
Temperature range, max.			467.10
η	0.0114481	Pa×s	231.43	Calculated Property
η	0.0053410	Pa×s	257.62	Calculated Property
η	0.0028683	Pa×s	283.80	Calculated Property
η	0.0017109	Pa×s	309.99	Calculated Property
η	0.0011061	Pa×s	336.17	Calculated Property
η	0.0007616	Pa×s	362.36	Calculated Property
η	0.0005515	Pa×s	388.54	Calculated Property
η	0.0004159	Pa×s	414.73	Calculated Property
η	0.0003244	Pa×s	440.92	Calculated Property
η	0.0002601	Pa×s	467.10	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[377.12; 521.76]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.56251e+01
Coefficient B			-4.55414e+03
Coefficient C			-8.01920e+01
Temperature range, min.			377.12
Temperature range, max.			521.76
Pvap	1.33	kPa	377.12	Calculated Property
Pvap	2.93	kPa	393.19	Calculated Property
Pvap	5.96	kPa	409.26	Calculated Property
Pvap	11.36	kPa	425.33	Calculated Property
Pvap	20.43	kPa	441.40	Calculated Property
Pvap	34.96	kPa	457.48	Calculated Property
Pvap	57.25	kPa	473.55	Calculated Property
Pvap	90.19	kPa	489.62	Calculated Property
Pvap	137.28	kPa	505.69	Calculated Property
Pvap	202.66	kPa	521.76	Calculated Property

Similar Compounds

Find more compounds similar to Nonanoic acid, ethyl ester.

Mixtures

• Carbon dioxide + Nonanoic acid, ethyl ester
• Nonanoic acid, ethyl ester + Morpholine + Water

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).
• IUPAC Vapor-Liquid Critical Properties of Elements and Compounds, part 7 ChEDL chemicals 1.5.2, from Kudchadker, A. P.; Ambrose, D.; Tsonopoulos, C. Vapor-Liquid Critical Properties of Elements and Compounds. 7. Oxygen Compounds Other Than Alkanols and Cycloalkanols. J. Chem. Eng. Data 2001, 46, 457-479.
• Cheméo Relay (1.0)
• Crippen Method
• Modeling extraction equilibria of butyric acid distributed between water and tri-n-butyl amine/diluent or tri-n-butyl phosphate/diluent system: Extension of the LSER approach
• Experimental and correlational study of isobaric molar heat capacities of fatty acid esters: Ethyl nonanoate and ethyl dodecanoate
• Speed of Sound and Derived Properties of Ethyl Nonanoate
• Liquid Phase Equilibria for Mixtures of (Water + Morpholine + Ethyl Nonanoate, Dimethyl Phthalate, or Isoamyl Alcohol) at 298.15 K
• Development of a Predictive Equation of State for CO2 + Ethyl Ester Mixtures Based on Critical Points Measurements
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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