Table 17.

Corrected Values of the Enthalpy of Formation ${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$ (kJ/mol) Computed Using the G3MP2B3 model chemistry

name	formula	CAS registry no.	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{expt}\right)$	${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}\left(\text{corr}\right)$ G3MP2B3	residual
Benzene/Alkyls
benzene	C6H6	71-43-2	82.9 ± 0.9	84.5	1.6
toluene	C7H8	108-88-3	50.1 ± 1.1	52.1	2.0
ethylbenzene	C8H10	100-41-4	29.8 ± 0.8	30.3	0.5
prop-1-ylbenzene	C9H12	103-65-1	7.8 ± 0.8	7.7	−0.1
prop-2-ylbenzene	C9H12	98-82-8	3.9	3.1	−0.8
but-1-ylbenzene	C10H14	104-51-8	−13.8 ± 1.3	−13.7	0.1
but-2-ylbenzene	C10H14	135-98-8	−17.4 ± 1.4	−16.9	0.5
isobutylbenzene	C10H14	538-93-2	−21.5 ± 1.4	−23.2	−1.7
tert-butylbenzene	C10H14	98-06-6	−22.7 ± 1.4	−25.1	−2.4
Benzene/Alkyls-Multi
1,2-dimethylbenzene	C8H10	95-47-6	19.0 ± 1.1	18.9	−0.1
1,3-dimethylbenzene	C8H10	108-38-3	17.2 ± 0.8	17.5	0.3
1,4-dimethylbenzene	C8H10	106-42-3	17.9 ± 1.0	17.9	0.0
1-ethyl-2-methylbenzene	C9H12	611-14-3	1.2 ± 1.2	−0.7	−1.9
1-ethyl-3-methylbenzene	C9H12	620-14-4	−1.9 ± 1.2	−2.9	−1.0
1-ethyl-4-methylbenzene	C9H12	622-96-8	−3.3 ± 1.5	−1.5	1.9
1,2-diethylbenzene	C10H14	135-01-3	−19.5 ± 2.2	−21.7	−2.2
1,3-diethylbenzene	C10H14	141-93-5	−21.6 ± 2.2	−24.1	−2.5
1,4-diethylbenzene	C10H14	105-05-5	−22.1 ± 2.2	−23.2	−1.1
1,2,3-trimethylbenzene	C9H12	526-73-8	−9.6 ± 1.3	−8.8	0.8
1,2,4-trimethylbenzene	C9H12	95-63-6	−13.9 ± 1.1	−15.3	−1.4
1,3,5-trimethylbenzene	C9H12	108-67-8	−15.9 ± 1.3	−14.9	1.0
Benzene/Cycloalkyls
1-cyclopropyl-2-methylbenzene	C10H12	27546-46-9	125.5 ± 2.2	126.8	1.3
cyclohexylbenzene	C12H16	827-52-1	−16.7 ± 1.5	−19.8	−3.1
Naphthalene/Alkyls
naphthalene	C10H8	91-20-3	150.6 ± 1.6	149.4	−1.2
1-methylnaphthalene	C11H10	90-12-0	116.9 ± 2.7	116.7	−0.2
2-methylnaphthalene	C11H10	91-57-6	116.1 ± 2.6	115.6	−0.5
1-ethylnaphthalene	C12H12	1127-76-0	98.0 ± 5.0	97.1	−0.9
1,8-dimethylnaphthalene	C12H12	569-41-5	108.8 ± 3.0	109.5	0.7
2,3-dimethylnaphthalene	C12H12	581-40-8	79.9 ± 2.0	82.3	2.4
2,6-dimethylnaphthalne	C12H12	581-42-0	78.7 ± 2.5	82.0	3.3
2,7-dimethylnaphthalene	C12H12	582-16-1	79.5 ± 0.6	82.0	2.5
1-ethyl-8-methylnaphthalene	C13H14	61886-71-3	98.1 ± 1.5	96.5	−1.6
1,4,5,8-tetramethylnaphthalene	C14H16	2717-39-7	81.6 ± 3.6	80.7	−0.9
Naphthalene/Hydro
1,2-dihydronaphthalene	C10H10	447-53-0	124.8 ± 3.3	124.4	−0.4
1,4-dihydronaphthalene	C10H10	612-17-9	137.5 ± 3.2	136.8	−0.7
1,2,3,4-tetrahydronaphthalene	C10H12	119-64-2	24.0 ± 3.2	22.9	−1.1
trans-decalin	C10H18	493-02-7	−182.2 ± 2.3	−186.2	−4.0
Benzene/Benzocyclo
benzocyclobutane	C8H8	694-87-1	199.4 ± 0.9	199.8	0.4
indan	C9H10	496-11-7	60.9 ± 2.1	59.5	−1.5
4,6-dimethylindan	C11H14	1685-82-1	−5.8 ± 1.7	−6.4	−0.6
benzocyclobutene	C8H6	4026-23-7	406.0 ± 17.0	408.3	2.3
indene	C9H8	95-13-6	161.2 ± 2.3	159.8	−1.4
Naphthalene/Naphthacyclo
cyclopropa[b]naphthalene	C11H8	286-85-1	435.0 ± 5.0	440.4	5.4
acenaphthylene	C12H8	208-96-8	263.2 ± 3.7	260.9	−2.3
acenaphthene	C12H10	83-32-9	156.8 ± 3.1	155.7	−1.1
Benzene/Alkenyls
ethenylbenzene	C8H8	100-42-5	146.9 ± 1.0	148.4	1.5
(E)-propen-1-ylbenzene	C9H10	873-66-5	117.2	117.0	−0.2
(Z)-propen-1-ylbenzene	C9H10	766-90-5	121.4	124.2	2.8
propen-2-ylbenzene	C9H10	98-83-9	118.3 ± 1.4	117.0	−1.3
propen-3-ylbenzene	C9H10	300-57-2	133.8 ± 1.1	134.3	0.5
Benzene/Phenyl
phenylbenzene	C12H10	92-52-4	180.3 ± 3.3	178.1	−2.2
benzylbenzene	C13H12	101-81-5	162.3 ± 2.3	163.6	1.3
2-phenyltoluene	C13H12	643-58-3	152.8 ± 1.5	149.7	−3.1
phenylethylbenzene	C14H14	103-29-7	135.6 ± 1.3	139.9	4.3
PAH/Misc
biphenylene	C12H8	259-79-0	417.2 ± 1.9	415.8	−1.4
anthracene	C14H10	120-12-7	230.9 ± 3.7	229.7	−1.2
phenanthrene	C14H10	85-01-8	201.4 ± 3.5	206.6	5.2
pyrene	C16H10	129-00-0	225.5 ± 4.3	226.5	1.0
chrysene	C18H12	218-01-9	268.5 ± 2.8	269.2	0.7
benzo[c]phenanthrene	C18H12	195-19-7	295.3 ± 9.1	291.1	−4.2
perylene	C20H12	198-55-0	317.4 ± 3.5	315.6	−1.8
6,6-diphenylfulvene	C18H14	2175-90-8	402.0 ± 15.0	396.0	−6.0
fluoranthene	C16H10	206-44-0	291.4 ± 4.0	282.4	−9.0
coronene	C24H12	191-07-1	300.9 ± 9.9	294.9	−6.0
fluorene	C13H10	86-73-7	176.7 ± 3.1	179.4	2.4
Deviations (>3σ Low)
3-phenyltoluene	C13H12	643-93-6	152.5 ± 8.0	145.3	−7.2
benz[a]anthracene	C18H12	56-55-3	290.3 ± 6.0	279.8	−10.5
1,2-diphenylbenzene	C18H14	84-15-1	282.8 ± 3.2	273.2	−9.6
azulene	C10H8	275-51-4	308.0	292.1	−15.9
Deviations (>3σ High)
9-methylfluorene	C14H12	2523-37-7	148.0 ± 1.1	155.0	7.0
4-phenyltoluene	C13H12	644-08-6	138.2 ± 2.9	145.9	7.7
(E)-1,2-diphenylethene	C14H12	103-30-0	233.7 ± 2.0	239.4	5.7
(Z)-1,2-diphenylethene	C14H12	645-49-8	245.9 ± 1.3	252.9	7.0
ethynylbenzene	C8H6	536-74-3	306.6 ± 1.7	318.2	11.6
propyn-1-ylbenzene	C9H8	673-32-5	268.2 ± 2.2	277.2	9.0
Deviations (Large Low)
naphthacene	C18H12	92-24-0	340.7 ± 3.9	316.2	−24.5
corannulene	C20H10	5821-51-2	458.7 ± 9.1	427.0	−31.7
triphenylmethane	C19H16	519-73-3	276.1 ± 4.1	212.9	−55.1
Deviations (Large High)
pyracyclene	C14H8	187-78-0	408.6 ± 5.0	426.7	18.1
pyracene	C14H12	567-79-3	174.1 ± 5.1	190.2	16.1
diphenylethyne	C14H10	501-65-5	385.0 ± 2.7	405.1	20.1
triquinacene	C10H10	6053-74-3	224.0 ± 4.2	239.3	15.3
benzyne	C6H4	462-80-6	446.0 ± 13.0	456.2	10.2