CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-102.17	1.09	kJ mol^-1	webbook
Hfg(0K)		1.09	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)	139.79		J K^-1 mol^-1	TRC

Bond Type	Count
H-C	12
C-C	3
C-S	2

Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	S4
C3	H7
C3	H13
C3	H14
S4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

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							C_s	2	3

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

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	S4
C3	H7
C3	H13
C3	H14
S4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

squib	reference	DOI
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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Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	S4
C3	H7
C3	H13
C3	H14
S4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16

Experimental data for C5H12S (Butane, 1-(methylthio)-)

Experimental data for C₅H₁₂S (Butane, 1-(methylthio)-)

Atom 1	Atom 2
C1	C2
C1	H8
C1	H9
C1	H10
C2	C6
C2	H11
C2	H12
C3	S4
C3	H7
C3	H13
C3	H14
S4	C5
C5	C6
C5	H17
C5	H18
C6	H15
C6	H16