Table 16.

Predicted (B3LYP, Uncorrected and Corrected) and Experimental Enthalpies of Formation ${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$ (kJ/mol) for Non-PAH Molecules and Error $\left({\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{corr}\right)-{\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{expt}\right)\right)$

molecule	formula	CAS registry no.	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{uncorr}\right)$	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{corr}\right)$	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{expt}\right)$	error
1-buten-3-yne	C4H4	689-97-4	274.2	290.6	295.0(±3)	−4.4
1-cyclopropyl-2-methylbenzene	C10H12	27546-46-9	152.3	111.1	125.5(±2.2)	−14.4
1-ethyl-2-methylbenzene	C9H12	611-14-3	14.9	0.3	1.2(±1.2)	−0.9
1-ethyl-3-methylbenzene	C9H12	620-14-4	13.0	−1.6	−1.9(±1.2)	0.3
1-ethyl-4-methylbenzene	C9H12	622-96-8	8.8	−5.8	−3.3(±1.5)	−2.5
1-ethyl-8-methylnaphthalene	C13H14	61886-71-3	141.2	105.4	98.1(±1.5)	7.3
1-methylnaphthalene	C11H10	90-12-0	139.4	113.5	116.9(±2.7)	−3.4
1,1-dimethyl-2,3-dihydro-1H-indene	C11H14	4912-92-9	48.8	−7.2	−1.6(±2)	−5.6
1,2-diethylbenzene	C10H14	135-01-3	3.7	−16.1	−19.5(±2.2)	3.4
1,2-dihydronaphthalene	C10H10	447-53-0	154.0	124.7	124.8(±3.3)	−0.1
1,2-dimethylbenzene	C8H10	95-47-6	24.4	15.0	19.0(±1.1)	−4.0
1,2-diphenylbenzene	C18H14	84-15-1	345.0	290.5	282.8(±3.2)	7.7
(E)-1,2-diphenylethene	C14H12	103-30-0	264.7	228.6	233.7(±2)	−5.1
(Z)-1,2-diphenylethene	C14H12	645-49-8	285.8	249.7	245.9(±1.3)	3.8
1,2,3-trimethylbenzene	C9H12	526-73-8	7.2	−6.9	−9.6(±1.3)	2.7
1,2,3,4-tetrahydronaphthalene	C10H12	119-64-2	59.0	25.8	24.0(±3.2)	1.8
1,2,4-trimethylbenzene	C9H12	95-63-6	−1.3	−15.5	−13.9(±1.1)	−1.6
1,3-diethylbenzene	C10H14	141-93-5	−5.4	−25.2	−21.6(±2.2)	−3.6
1,3-dimethylbenzene	C8H10	108-38-3	22.8	13.3	17.2(±0.8)	−3.9
1,3-diphenylbenzene	C18H14	92-06-8	328.1	273.6	280.0(±3.9)	−6.4
1,3,5-trimethylbenzene	C9H12	108-67-8	−3.4	−17.5	−15.9(±1.3)	−1.6
1,4-diethylbenzene	C10H14	105-05-5	−5.4	−25.2	−22.1(±2.2)	−3.1
1,4-dihydronaphthalene	C10H10	612-17-9	166.1	136.0	137.5(±3.2)	−1.5
1,4-dimethylbenzene	C8H10	106-42-3	23.0	13.6	17.9(±1)	−4.3
1,4-diphenylbenzene	C18H14	92-94-4	326.9	272.4	284.4(±3.8)	−12.0
1,4,5,8-tetramethylnaphthalene	C14H16	2717-39-7	139.4	99.3	81.6(±3.6)	17.7
1,8-dimethylnaphthalene	C12H12	569-41-5	144.7	114.0	108.8(±3)	5.2
2-ethylbut-1-ene	C6H12	760-21-4	−52.1	−53.2	−56.1(±0.9)	2.9
2-ethylbuta-1,3-diene	C6H10	3404-63-5	56.1	58.2	63.6	−5.4
2-methylbut-1-en-3-yne	C5H6	78-80-8	244.7	253.5	259.0(±1.3)	−5.5
2-methylbut-1-ene	C5H10	563-46-2	−41.7	−36.9	−35.3(±0.8)	−1.6
2-methylbut-2-ene	C5H10	513-35-9	−51.3	−43.5	−41.5(±0.88)	−2.0
2-methylbuta-1,3-diene	C5H8	78-79-5	77.6	85.7	75.7(±1)	10.0
2-methylhexane	C7H16	591-76-4	−186.6	−199.4	−195.0(±1.3)	−4.4
2-methylnaphthalene	C11H10	91-57-6	134.7	108.7	116.1(±2.6)	−7.4
2-methylpent-1-ene	C6H12	763-29-1	−45.7	−46.0	−58.0(±1.1)	12.0
2-methylpent-2-ene	C6H12	625-27-4	−53.8	−51.9	−63.2(±1.2)	11.3
2-methylpentane	C6H14	107-83-5	−170.3	−177.8	−174.3(±1)	−3.5
2-methylprop-1-ene	C4H8	115-11-7	−31.0	−20.2	−16.9(±0.5)	−3.3
2-phenyltoluene	C13H12	643-58-3	186.3	154.3	152.8(±1.5)	1.5
2,2-dimethylbutane	C6H14	75-83-2	−170.4	−187.6	−185.6(±1)	−2.0
2,2-dimethylpentane	C7H16	590-35-2	−184.7	−207.1	−206.2(±1.3)	−0.9
2,3-dimethylbuta-1,3-diene	C6H10	513-81-5	44.3	44.8	56.4(±1.2)	−11.6
2,3-dimethylnaphthalene	C12H12	581-40-8	110.1	79.5	79.9(±2)	−0.4
2,4-dimethylpentane	C7H16	108-08-7	−185.3	−206.0	−202.1(±1)	−3.9
2,6-dimethylnaphthalene	C12H12	581-42-0	106.6	76.0	78.7(±2.5)	−2.7
2,7-dimethylnaphthalene	C12H12	582-16-1	106.7	76.0	79.5(±0.6)	−3.5
3-ethylpent-1-ene	C7H14	4038-04-4	−46.9	−57.1	−69.5(±2)	12.4
3-methylbut-1-ene	C5H10	563-45-1	−22.9	−22.8	−27.7(±1.2)	4.9
3-methylhex-1-ene	C7H14	3404-61-3	−48.9	−59.2	−68.2(±1.5)	9.0
3-methylpent-1-ene	C6H12	760-20-3	−35.0	−40.0	−47.0(±1.1)	7.0
(E)-3-methylpent-2-ene	C6H12	616-12-6	−72.7	−70.8	−63.5(±0.9)	−7.3
(Z)-3-methylpent-2-ene	C6H12	922-62-3	−61.5	−59.6	−61.9(±0.9)	2.3
3-methylpentane	C6H14	96-14-0	−166.4	−173.9	−171.6(±1)	−2.3
3-phenyltoluene	C13H12	643-93-6	175.3	143.3	152.5(±8)	−9.2
3,3-dimethylbut-1-ene	C6H12	558-37-2	−36.1	−50.7	−59.7(±2)	9.0
3,3-dimethylpent-1-ene	C7H14	3404-73-7	−43.6	−63.5	−78.5(±1.7)	15.0
3,3-dimethylpentane	C7H16	562-49-2	−184.3	−206.6	−201.5	−5.1
4-methylpent-1-ene	C6H12	691-37-2	−46.8	−52.7	−49.4(±0.7)	−3.3
(E)-4-methylpent-2-ene	C6H12	674-76-0	−50.0	−52.8	−60.1(±1.5)	7.3
(Z)-4-methylpent-2-ene	C6H12	691-38-3	−42.9	−45.7	−57.9(±1.4)	12.2
4-phenyltoluene	C13H12	644-08-6	174.8	142.9	138.2(±2.9)	4.7
4,6-dimethylindan	C11H14	1685-82-1	33.3	−4.2	−5.8(±1.7)	1.6
4,7-dimethylindan	C11H14	6682-71-9	32.4	−5.1	−7.4(±1.7)	2.3
5,12-dihydrotetracene	C18H14	959-02-4	302.0	227.4	224.9	2.5
6,6-diphenylfulvene	C18H14	2175-90-8	474.9	409.2	402.0(±15)	7.2
9-methylfluorene	C14H12	2523-37-7	212.3	150.9	148.0(±1.1)	2.9
benzocyclobutane	C8H8	694-87-1	212.9	190.0	199.4(±0.9)	−9.4
benzylbenzene	C13H12	101-81-5	195.7	160.0	162.3(±2.3)	−2.3
but-1-ene	C4H8	106-98-9	−14.7	−2.2	0.0(±0.5)	−2.2
but-1-ylbenzene	C10H14	104-51-8	2.6	−17.7	−13.8(±1.3)	−3.9
but-1-yne	C4H6	107-00-6	156.2	170.1	166.1(±2.1)	4.0
(E)-but-2-ene	C4H8	624-64-6	−20.3	−4.8	−11.2(±0.5)	6.4
(Z)-but-2-ene	C4H8	590-18-1	−22.8	−7.3	−7.3(±0.5)	−0.0
but-2-ylbenzene	C10H14	135-98-8	8.6	−19.6	−17.4(±1.4)	−2.2
but-2-yne	C4H6	503-17-3	129.1	147.9	148.0(±1.5)	−0.1
(E)-buta-1,3-diene	C4H6	106-99-0	91.8	107.5	108.8(±0.8)	−1.3
buta-1,3-diyne	C4H2	460-12-8	450.4	467.5	464.0(±5)	3.5
butane	C4H10	106-97-8	−140.1	−129.4	−125.9(±0.4)	−3.5
butyn-1-ylbenzene	C10H10	622-76-4	261.8	249.6	248.6(±1)	1.0
cyclohexylbenzene	C12H16	827-52-1	36.8	−15.2	−16.7(±1.5)	1.5
cyclopropa[b]naphthalene	C11H8	286-85-1	459.9	421.0	435.0(±5)	−14.0
diphenylethyne	C14H10	501-65-5	421.8	389.0	385.0(±2.7)	4.0
ethane	C2H6	74-84-0	−107.0	−85.9	−83.91(±0.14)	−1.99
ethene	C2H4	74-85-1	31.9	53.3	52.45(±0.13)	0.85
ethenylbenzene	C8H8	100-42-5	149.5	142.1	146.9(±1)	−4.8
ethylbenzene	C8H10	100-41-4	34.7	24.8	29.8(±0.8)	−5.0
ethyne	C2H2	74-86-2	215.9	235.2	226.7(±0.8)	8.5
ethynylbenzene	C8H6	536-74-3	320.8	314.1	306.6(±1.7)	7.5
hept-1-ene	C7H14	592-76-7	−62.6	−65.8	−62.3(±1.5)	−3.5
hept-1-yne	C7H12	628-71-7	107.3	105.6	103.8(±2.6)	1.8
hept-2-yne	C7H12	1119-65-9	82.3	85.5	84.8(±2.2)	0.7
hept-3-yne	C7H12	2586-89-2	82.8	86.0	82.8(±2.4)	3.2
heptane	C7H16	142-82-5	−187.8	−192.6	−187.8(±0.8)	−4.8
hex-1-ene	C6H12	592-41-6	−46.8	−44.8	−42.1(±1.2)	−2.7
hex-1-yne	C6H10	693-02-7	123.4	127.0	122.3(±1.2)	4.7
(E)-hex-2-ene	C6H12	4050-45-7	−60.6	−56.3	−51.7(±2.0)	−4.6
(Z)-hex-2-ene	C6H12	7688-21-3	−53.3	−49.0	−47.9(±2.0)	−1.1
hex-2-yne	C6H10	764-35-2	98.6	107.0	107.7(±2.4)	−0.7
(E)-hex-3-en-1,5-diyne	C6H4	16668-68-1	524.1	535.5	538.0(±3.0)	−2.5
(Z)-hex-3-en-1,5-diyne	C6H4	16668-67-0	516.1	527.5	541.8(±3.0)	−14.3
(E)-hex-3-ene	C6H12	13269-52-8	−46.2	−42.7	−49.3(±1.1)	6.6
(Z)-hex-3-ene	C6H12	7642-09-3	−51.3	−47.9	−46.9(±2.4)	−1.0
(E)-hexa-1,3-diene	C6H10	20237-34-7	60.9	67.7	54.0(±2.0)	13.7
(Z)-hexa-1,3-diene	C6H10	14596-92-0	53.0	59.8	59.0(±2.0)	0.8
(E)-hexa-1,3,5-triene	C6H8	821-07-8	146.9	157.0	168.0(±3.0)	−11.0
(Z)-hexa-1,3,5-triene	C6H8	2612-46-6	156.2	166.3	172.0(±3.0)	−5.7
(Z)-hexa-1,4-diene	C6H10	7318-67-4	73.8	80.6	77.0(±2.0)	3.6
hexa-1,5-diene	C6H10	592-42-7	78.3	82.0	85.0(±2.0)	−3.0
(E,E)-hexa-2,4-diene	C6H10	5194-51-4	29.6	39.5	44.0(±2.0)	−4.5
(E,Z)-hexa-2,4-diene	C6H10	5194-50-3	36.9	46.7	48.0(±2.0)	−1.3
hexane	C6H14	110-54-3	−171.7	−171.3	−167.2(±0.8)	−4.1
indan	C9H10	496-11-7	84.3	56.3	60.9(±2.1)	−4.6
isobutane	C4H10	75-28-5	−143.7	−140.9	−134.4(±0.4)	−6.5
isobutylbenzene	C10H14	538-93-2	1.0	−27.2	−21.5(±1.4)	−5.7
isopentane	C5H12	78-78-4	−155.4	−157.7	−153.7(±0.6)	−4.0
isopentyne	C5H8	598-23-2	138.0	138.8	136.4(±2.1)	2.4
m-benzyne	C6H4	1828-89-3	521.3	482.8	490.0(±10)	−7.2
neopentane	C5H12	463-82-1	−163.6	−175.6	−167.9(±0.6)	−7.7
pent-1-ene	C5H10	109-67-1	−30.9	−23.7	−21.3(±2.7)	−2.4
pent-1-yne	C5H8	627-19-0	139.5	148.2	144.3(±2.1)	3.9
(E)-pent-2-ene	C5H10	646-04-8	−44.1	−34.6	−33.1(±1.3)	−1.5
(Z)-pent-2-ene	C5H10	627-20-3	−37.3	−27.8	−28.0(±0.8)	0.2
pent-2-yne	C5H8	627-21-4	114.4	128.0	128.9(±2.1)	−0.9
(E)-pent-3-en-1-yne	C5H6	2004-69-5	240.8	254.2	259.0(±3.0)	−4.8
(Z)-pent-3-en-1-yne	C5H6	1574-40-9	240.6	254.0	258.0(±3.0)	−4.0
(E)-penta-1,3-diene	C5H8	2004-70-8	60.3	73.1	75.8(±0.7)	−2.7
(Z)-penta-1,3-diene	C5H8	1574-41-0	82.9	95.7	82.7(±0.9)	13.0
penta-1,4-diene	C5H8	591-93-5	95.0	104.7	106.3(±1.3)	−1.6
pentane	C5H12	109-66-0	−156.0	−150.4	−146.8(±0.6)	−3.6
phenyl	C6H5	2396-01-2	326.6	326.6	337.0(±2.5)	−10.4
phenylbenzene	C12H10	92-52-4	201.5	174.2	180.3(±3.3)	−6.1
phenylethylbenzene	C14H14	103-29-7	176.0	135.1	135.6(±1.3)	−0.5
prop-1-ylbenzene	C9H12	103-65-1	20.7	5.6	7.8(±0.8)	−2.2
prop-2-ylbenzene	C9H12	98-82-8	20.6	−2.4	3.9(±1.1)	−6.3
propane	C3H8	74-98-6	−124.0	−108.0	−104.7(±0.6)	−3.3
(E)-propen-1-ylbenzene	C9H10	873-66-5	130.7	120.4	117.2(±10)	3.2
(Z)-propen-1-ylbenzene	C9H10	766-90-5	119.0	108.7	121.4(±10)	−12.7
propen-2-ylbenzene	C9H10	98-83-9	128.7	113.7	118.3(±1.4)	−4.6
propen-3-ylbenzene	C9H10	300-57-2	144.4	131.0	133.8(±1.1)	−2.8
propene	C3H6	115-07-1	0.2	18.6	20.2(±0.4)	−1.6
propyn-1-ylbenzene	C9H8	673-32-5	276.4	269.4	268.2(±2.2)	1.2
propyne	C3H4	74-99-7	170.6	189.7	185.4(±0.9)	4.3
tert-butylbenzene	C10H14	98-06-6	12.7	−25.0	−22.7(±1.4)	−2.3
tert-hexyne	C6H10	917-92-0	119.7	105.7	106.1(±1.5)	−0.4
toluene	C7H8	108-88-3	48.9	44.1	50.1(±1.1)	−6.0
trans-decalin	C10H18	493-02-7	−112.6	−175.7	−182.2(±2.3)	6.5
triphenylmethane	C19H16	519-73-3	353.0	278.4	276.1(±4.1)	2.3