CCCBDB listing of experimental data page 2

Other names
1-Methoxypropane; α-Methoxy propane; Ether, methyl propyl; Methyl n-propyl ether; Methyl propyl ether; Metopryl; n-C3H7OCH3; Neothyl; Propane, 1-methoxy-; ether; alpha-Methoxy propane;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3	VNKYTQGIUYNRMY-UHFFFAOYSA-N	CCCOC	1-Methoxypropane

State	Conformation
¹A^'	C2

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)	-238.02	0.85	kJ mol^-1	webbook
Hfg(0K)		0.85	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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

Calculated vibrational frequencies for C₄H₁₀O (Methyl propyl ether).

Rotational Constants (cm^-1)

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

A	B	C	reference	comment
0.65897	0.07090	0.06730

Calculated rotational constants for C₄H₁₀O (Methyl propyl ether).

Product of moments of inertia
1523639	amu³Å⁶		6.9767008914795E-114	gm³ cm⁶

Geometric Data
picture of Methyl propyl ether

Point Group

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
rCC	1.530		5	13			1987Kuchitsu(II/15)	propyl side, from end C
rCC	1.516		10	13			1987Kuchitsu(II/15)	propyl side, near O
rCO	1.408		9	10			1987Kuchitsu(II/15)	propyl side
rCO	1.413		1	9			1987Kuchitsu(II/15)	methyl side
rCH	1.091		5	8			1987Kuchitsu(II/15)	propyl side, end C, in plane
rCH	1.093		5	6			1987Kuchitsu(II/15)	propyl side, end C, out of plane
rCH	1.094		13	14			1987Kuchitsu(II/15)	propyl side, middle C
rCH	1.107		10	11			1987Kuchitsu(II/15)	propyl side, near O
rCH	1.086		1	4			1987Kuchitsu(II/15)	methyl side, in plane
rCH	1.099		1	2			1987Kuchitsu(II/15)	methyl side, out of plane
aCCC	111.8		5	13	10		1987Kuchitsu(II/15)
aCCO	108.8		9	10	13		1987Kuchitsu(II/15)
aCOC	112		1	9	10		1987Kuchitsu(II/15)
aHCC	111		8	5	13		1987Kuchitsu(II/15)	to in plane H
aHCC	111		6	5	13		1987Kuchitsu(II/15)	to out of plane H
aHCH	108		6	5	8		1987Kuchitsu(II/15)	propyl side, end C, out to in plane
aHCH	107.6		6	5	7		1987Kuchitsu(II/15)	propyl side, end C, out to out of plane
aHCC	110.3		5	13	14		1987Kuchitsu(II/15)	from end to middle C
aHCC	108.7		10	13	14		1987Kuchitsu(II/15)	from C near O to middle C
aHCH	107.1		14	13	15		1987Kuchitsu(II/15)	middle C
aHCC	109.6		11	10	13		1987Kuchitsu(II/15)	from middle C to C near O
aHCO	110.9		9	10	11		1987Kuchitsu(II/15)	to propyl side
aHCH	107.1		11	10	12		1987Kuchitsu(II/15)	propyl side, C near O
aHCO	107.4		4	1	9		1987Kuchitsu(II/15)	methyl side, in plane H
aHCO	111.1		2	1	9		1987Kuchitsu(II/15)	methyl side, out of plane H
aHCH	109.7		2	1	4		1987Kuchitsu(II/15)	methyl side, out to in plane H
aHCH	107.9		2	1	3		1987Kuchitsu(II/15)	methyl side, out to out of plane H
dCCCO	63		5	13	10	9	1987Kuchitsu(II/15)	!assumed

These cartesians were determined using some assumed coordinate values. Cartesians

Atom	x (Å)	y (Å)	z (Å)
C1	2.2232	-0.2690	0.0657
H2	2.3003	-0.4252	1.1508
H3	2.6917	0.6970	-0.1695
H4	2.7446	-1.0656	-0.4568
C5	-1.9683	-0.7257	0.1379
H6	-1.9923	-0.8564	1.2228
H7	-1.4114	-1.5653	-0.2857
H8	-2.9936	-0.7807	-0.2310
O9	0.8755	-0.2972	-0.3579
C10	0.1058	0.7039	0.2649
H11	0.1193	0.5852	1.3654
H12	0.5115	1.7096	0.0425
C13	-1.3206	0.6081	-0.2394
H14	-1.8962	1.4405	0.1760
H15	-1.3177	0.7346	-1.3261

Atom - Atom Distances bond lengths

Distances in Å

	C1	H2	H3	H4	C5	H6	H7	H8	O9	C10	H11	H12	C13	H14	H15
C1		1.0990	1.0990	1.0860	4.2170	4.4108	3.8748	5.2502	1.4130	2.3387	2.6163	2.6163	3.6635	4.4614	3.9348
H2	1.0990		1.7764	1.7866	4.3974	4.3148	4.1400	5.4827	2.0790	2.6221	2.4132	2.9975	4.0139	4.6949	4.5354
H3	1.0990	1.7764		1.7866	4.8820	5.1275	4.6868	5.8744	2.0790	2.6221	2.9975	2.4132	4.0139	4.6606	4.1730
H4	1.0860	1.7866	1.7866		4.7624	5.0302	4.1894	5.7496	2.0233	3.2581	3.5968	3.5968	4.4016	5.3121	4.5275
C5	4.2170	4.3974	4.8820	4.7624		1.0930	1.0930	1.0910	2.9183	2.5223	2.7538	3.4770	1.5300	2.1678	2.1678
H6	4.4108	4.3148	5.1275	5.0302	1.0930		1.7651	1.7669	3.3220	2.7847	2.5608	3.7745	2.1758	2.5260	3.0795
H7	3.8748	4.1400	4.6868	4.1894	1.0930	1.7651		1.7669	2.6159	2.7847	3.1135	3.8119	2.1758	3.0795	2.5260
H8	5.2502	5.4827	5.8744	5.7496	1.0910	1.7669	1.7669		3.9012	3.4722	3.7556	4.3084	2.1743	2.5107	2.5107
O9	1.4130	2.0790	2.0790	2.0233	2.9183	3.3220	2.6159	3.9012		1.4080	2.0785	2.0785	2.3783	3.3147	2.6100
C10	2.3387	2.6221	2.6221	3.2581	2.5223	2.7847	2.7847	3.4722	1.4080		1.1070	1.1070	1.5160	2.1351	2.1351
H11	2.6163	2.4132	2.9975	3.5968	2.7538	2.5608	3.1135	3.7556	2.0785	1.1070		1.7800	2.1563	2.4917	3.0548
H12	2.6163	2.9975	2.4132	3.5968	3.4770	3.7745	3.8119	4.3084	2.0785	1.1070	1.7800		2.1563	2.4264	2.4839
C13	3.6635	4.0139	4.0139	4.4016	1.5300	2.1758	2.1758	2.1743	2.3783	1.5160	2.1563	2.1563		1.0940	1.0940
H14	4.4614	4.6949	4.6606	5.3121	2.1678	2.5260	3.0795	2.5107	3.3147	2.1351	2.4917	2.4264	1.0940		1.7576
H15	3.9348	4.5354	4.1730	4.5275	2.1678	3.0795	2.5260	2.5107	2.6100	2.1351	3.0548	2.4839	1.0940	1.7576

Calculated geometries for C₄H₁₀O (Methyl propyl ether).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	H2	H3	36.080	H2	C1	H6	77.822
H2	C1	H7	96.186	H2	C1	H8	96.409
H2	H3	H4	60.188	H2	H3	O9	64.709
H2	H3	C10	70.200	H3	H4	C5	83.120
H3	H4	H11	56.231	H3	H4	H12	36.690
H4	H3	O9	62.584	H4	H3	C10	93.352
H4	C5	C13	67.200	H4	C5	H14	92.327
H4	C5	H15	70.532	C5	H4	H11	35.085
C5	H4	H12	46.625	H6	C1	H7	23.473
H6	C1	H8	18.593	H7	C1	H8	14.125
O9	H3	C10	32.304	H11	H4	H12	28.652
C13	C5	H14	28.250	C13	C5	H15	28.250
H14	C5	H15	47.833

Bond descriptions

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

Bond Type	Count
H-C	10
C-C	2
C-O	2

Connectivity

Atom 1	Atom 2
C1	O2
C1	H6
C1	H7
C1	H8
O2	C3
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

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
9.410	0.070	9.730		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^'	C₂	False	0.082	1.104	0.000	1.107	1980Kat/Nak:272-278	+-0.013	C_s	2	3
1	2	¹A	C₁	False							C₁	3	5

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 C₄H₁₀O (Methyl propyl ether).
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^'	C₂	False						C_s	2	3
1	2	¹A	C₁	False						C₁	3	5

Calculated electric quadrupole moments for C₄H₁₀O (Methyl propyl ether).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
8.860		1998Gus/Rui:163

Calculated electric dipole polarizability for C₄H₁₀O (Methyl propyl ether).

References
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squib	reference	DOI
1980Kat/Nak:272-278	H Kato, J Nakagawa, M Hayashi "Microwave spectrum, structure, and dipole moment of the trans-trans isomer of methylpropylether" J. Mol. Spect. 80, 1980, 272-278	10.1016/0022-2852(80)90139-3
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
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
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	O2
C1	H6
C1	H7
C1	H8
O2	C3
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

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Atom 1	Atom 2
C1	O2
C1	H6
C1	H7
C1	H8
O2	C3
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15

Experimental data for C4H10O (Methyl propyl ether)

Experimental data for C₄H₁₀O (Methyl propyl ether)

Atom 1	Atom 2
C1	O2
C1	H6
C1	H7
C1	H8
O2	C3
C3	C4
C3	H9
C3	H10
C4	C5
C4	H11
C4	H12
C5	H13
C5	H14
C5	H15