CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-154.63	1.15	kJ mol^-1	webbook
Hfg(0K)		1.15	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	107.94		J K^-1 mol^-1	TRC

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCH	1.110		1	2			1976Hellwege(II/7)	average
rCC	1.533		1	4			1976Hellwege(II/7)	average
rCCl	1.780		1	14			1976Hellwege(II/7)
aCCC	112.1		1	4	7		1976Hellwege(II/7)	average
aCCCl	110.8		4	1	14		1976Hellwege(II/7)
aHCC	110.6		2	1	4		1976Hellwege(II/7)	average

Bond Type	Count
H-C	9
C-C	3
C-Cl	1

Atom 1	Atom 2
C1	H2
C1	H3
C1	C4
C1	Cl14
C4	H5
C4	H6
C4	C7
C7	H8
C7	H9
C7	C10
C10	H11
C10	H12
C10	H13

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				2.050	NSRDS-NBS10	DT	C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
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
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
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH2ClCH2CH2CH3 (Butane, 1-chloro-)

Experimental data for CH₂ClCH₂CH₂CH₃ (Butane, 1-chloro-)