CCCBDB listing of experimental data page 2

Experimental data for C₄H₈O₂ (Ethyl acetate)

Other names
Acetic acid, ethyl ester; Acetic ester; Acetic ether; Acetidin; Acetoxyethane; Aethylacetat; Essigester; Ethyl Acetate; Ethyl acetic ester; Ethyl ester of acetic acid; Ethyl ethanoate; Ethylacetaat; Ethyle; Ethyle(acetate d'); Ethylester kyseliny octove; Etile; Etile(acetato di); Octan etylu; Vinegar naphtha;

Other names

Acetic acid, ethyl ester; Acetic ester; Acetic ether; Acetidin; Acetoxyethane; Aethylacetat; Essigester; Ethyl Acetate; Ethyl acetic ester; Ethyl ester of acetic acid; Ethyl ethanoate; Ethylacetaat; Ethyle; Ethyle(acetate d'); Ethylester kyseliny octove; Etile; Etile(acetato di); Octan etylu; Vinegar naphtha;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3	XEKOWRVHYACXOJ-UHFFFAOYSA-N	CC(OCC)=O	Ethyl Acetate

INChI

INChIKey

SMILES

IUPAC name

InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3

XEKOWRVHYACXOJ-UHFFFAOYSA-N

CC(OCC)=O

Ethyl Acetate

State	Conformation
¹A^'	CS

State

Conformation

¹A^'

Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)

Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-445.43	0.84	kJ mol^-1	webbook
Hfg(0K)		0.84	kJ mol^-1	webbook
Entropy (298.15K)	362.75		J K^-1 mol^-1	webbook
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	113.64		J K^-1 mol^-1	webbook

Information can also be found for this species in the NIST Chemistry Webbook

Vibrational levels (cm^-1) vibrations

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A'	3022		1988Mid/Shi:253
2	A'	2970		1988Mid/Shi:253
3	A'	2942
4	A'	2940
5	A'	2912
6	A'	1736
7	A'	1485
8	A'	1473
9	A'	1429
10	A'	1399
11	A'	1374
12	A'	1370
13	A'	1262
14	A'	1113
15	A'	1004
16	A'
17	A'	938
18	A'	847
19	A'	635
20	A'	441
21	A'	378
22	A'	160
23	A"	2988
24	A"	2988
25	A"	2985
26	A"	1461
27	A"	1451
28	A"	1267
29	A"	1160
30	A"	1048
31	A"	808
32	A"	602
33	A"	209
34	A"	136
35	A"
36	A"

vibrational zero-point energy: 24466.5 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₄H₈O₂ (Ethyl acetate).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment

Calculated rotational constants for C₄H₈O₂ (Ethyl acetate).

Product of moments of inertia
	amu³Å⁶		0	gm³ cm⁶

Geometric Data
picture of Ethyl acetate

Point Group C_s

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.105		1	7			1998Kuc	rg
rCO	1.203		2	4			1998Kuc	rg
rCC	1.508		1	2			1998Kuc	rg, from =O
rCO	1.345		2	3			1998Kuc	rg, from =O to O
rCO	1.448		5	6			1998Kuc	rg, from O
rCC	1.515		5	6			1998Kuc	rg, from O
aCCO	124.1		1	2	4		1998Kuc
aOCO	124		3	2	4		1998Kuc
aCCO	111.9		1	2	3		1998Kuc	dependent
aCOC	115.7		2	3	5		1998Kuc
aCCO	108.2		3	5	6		1998Kuc
aHCC	107.7		2	1	7		1998Kuc	from C with =O
aHCH	108.1		10	5	11		1998Kuc	dependent, C with 2 H
aHCO	108.3		3	5	10		1998Kuc	dependent, C with 2 H
aHCC	108.1		5	6	12		1998Kuc	to end C from C with 2 H
dHCCO	0		4	2	1	7	1998Kuc	!assumed
dOCOC	0		4	2	3	5	1998Kuc	!assumed
dCOCC	180		2	3	5	6	1998Kuc
dOCCH	180		3	5	6	12	1998Kuc	from middle O

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
O1	2.2122	0.2727	0.0000
C2	1.0752	-0.1205	0.0000
O3	0.0000	0.6876	0.0000
H4	0.4586	-1.9362	0.9117
H5	2.0357	-2.0141	0.0000
H6	0.4586	-1.9362	-0.9117
C7	1.0009	-1.6266	0.0000
H8	-1.3528	-0.6036	-0.9086
H9	-1.3528	-0.6036	0.9086
C10	-1.2859	0.0218	0.0000
H11	-2.3515	1.6322	0.9096
H12	-3.3794	0.4382	0.0000
H13	-2.3515	1.6322	-0.9096
C14	-2.4340	1.0102	0.0000

Atom - Atom Distances bond lengths

Distances in Å

	O1	C2	O3	H4	H5	H6	C7	H8	H9	C10	H11	H12	H13	C14
O1		1.2030	2.2507	2.9640	2.2935	2.9640	2.2527	3.7818	3.7818	3.5070	4.8480	5.5940	4.8480	4.7043
C2	1.2030		1.3450	2.1233	2.1233	2.1233	1.5080	2.6370	2.6370	2.3654	3.9550	4.4895	3.9550	3.6869
O3	2.2507	1.3450		2.8153	3.3828	2.8153	2.5214	2.0791	2.0791	1.4480	2.6925	3.3886	2.6925	2.4553
H4	2.9640	2.1233	2.8153		1.8233	1.8233	1.1050	2.8931	2.2488	2.7763	4.5421	4.6043	4.8936	4.2285
H5	2.2935	2.1233	3.3828	1.8233		1.8233	1.1050	3.7811	3.7811	3.8958	5.7767	5.9445	5.7767	5.3967
H6	2.9640	2.1233	2.8153	1.8233	1.8233		1.1050	2.2488	2.8931	2.7763	4.8936	4.6043	4.5421	4.2285
C7	2.2527	1.5080	2.5214	1.1050	1.1050	1.1050		2.7225	2.7225	2.8189	4.7630	4.8426	4.7630	4.3303
H8	3.7818	2.6370	2.0791	2.8931	3.7811	2.2488	2.7225		1.8171	1.1050	3.0499	2.4532	2.4487	2.1445
H9	3.7818	2.6370	2.0791	2.2488	3.7811	2.8931	2.7225	1.8171		1.1050	2.4487	2.4532	3.0499	2.1445
C10	3.5070	2.3654	1.4480	2.7763	3.8958	2.7763	2.8189	1.1050	1.1050		2.1346	2.1346	2.1346	1.5150
H11	4.8480	3.9550	2.6925	4.5421	5.7767	4.8936	4.7630	3.0499	2.4487	2.1346		1.8192	1.8192	1.1050
H12	5.5940	4.4895	3.3886	4.6043	5.9445	4.6043	4.8426	2.4532	2.4532	2.1346	1.8192		1.8192	1.1050
H13	4.8480	3.9550	2.6925	4.8936	5.7767	4.5421	4.7630	2.4487	3.0499	2.1346	1.8192	1.8192		1.1050
C14	4.7043	3.6869	2.4553	4.2285	5.3967	4.2285	4.3303	2.1445	2.1445	1.5150	1.1050	1.1050	1.1050

Calculated geometries for C₄H₈O₂ (Ethyl acetate).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	124.000	O1	C2	H4	123.637
C2	O1	C7	38.398	C2	O1	H8	14.846
C2	O1	H9	14.846	C2	O3	H5	16.076
O3	C2	H4	106.357	O3	H5	H6	56.315
O3	H5	C10	21.497	O3	H5	H11	16.023
H5	H6	H12	130.093	H5	H6	H13	124.643
H5	H6	C14	120.908	H6	H5	C10	40.555
H6	H5	H11	52.761	C7	O1	H8	45.394
C7	O1	H9	45.394	H8	O1	H9	27.802
C10	H5	H11	12.213	H12	H6	H13	22.932
H12	H6	C14	13.525	H13	H6	C14	13.887

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
H-C	8
C-C	2
C-O	2
C=O	1

Connectivity

Atom 1	Atom 2
C1	C2
C1	H7
C1	H8
C1	H9
C2	O3
C2	O4
O3	C5
C5	C6
C5	H10
C5	H11
C6	H12
C6	H13
C6	H14

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A^'

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
10.010	0.050	10.450		webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True				1.780	NSRDS-NBS10	DT	C_s	2	3
1	2	¹A^'	C_s	False							C_s	2	3

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₄H₈O₂ (Ethyl acetate).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A^'	C_s	True						C_s	2	3
1	2	¹A^'	C_s	False						C_s	2	3

Calculated electric quadrupole moments for C₄H₈O₂ (Ethyl acetate).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
8.620		1998Gus/Rui:163

Calculated electric dipole polarizability for C₄H₈O₂ (Ethyl acetate).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].

squib	reference	DOI
1988Mid/Shi:253	Y MIdo, H Shiomi, H Matsura, M Angel Raso, V Garcia, J Morcillo "Vibrational Spectra, Normal Vibrations and Rotational Isomerism of Ethyl Acetate and Three Deuterated Analogues" J. Mol. Struct. 176 (1988) 253-277	10.1016/0022-2860(88)80246-1
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Got a better number? Please email us at [email protected]

Browse
Previous	Next

Browse

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Experimental > One molecule all properties

Experimental data for C4H8O2 (Ethyl acetate)

Experimental data for C₄H₈O₂ (Ethyl acetate)