Table 12.

Values of the Enthalpy of Formation ${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$ (kJ/mol) Computed Using the G3MP2B3 and G3B3 Model Chemistries for Non-PAH Molecules

			${\mathrm{\Delta }}_{\mathrm{f}}{H}_{\text{298K}}^{°}$
name	formula	CAS registry no.	G3MP2B3	G3B3
Alk-1-enes
ethene	C2H4	74-85-1	49.4	51.5
propene	C3H6	115-07-1	17.8	20.0
but-1-ene	C4H8	106-98-9	−1.8	0.5
pent-1-ene	C5H10	109-67-1	−23.3	−20.9
hex-1-ene	C6H12	592-41-6	−44.7	−42.1
Branched Alk-1-enes
3-methylbut-1-ene	C5H10	563-45-1	−30.3	−28.1
3-methylpent-1-ene	C6H12	760-20-3	−52.4	−50.0
3-methylhex-1-ene	C7H14	3404-61-3	−73.7	−71.2
4-methylpent-1-ene	C6H12	691-37-2	−50.8	−48.1
3-ethylpent-1-ene	C7H14	4038-04-4	−74.0	−71.6
3,3-dimethylpent-1-ene	C7H14	3404-73-7	−82.4	−79.8
Alk-2-enes
(E)-but-2-ene	C4H8	624-64-6	−12.2	−10.3
(E)-pent-2-ene	C5H10	646-04-8	−32.2	−30.3
(E)-hex-2-ene	C6H12	4050-45-7	−53.9	−51.8
(E)-hex-3-ene	C6H12	13269-52-8	−52.3	−50.3
(E)-4-methylpent-2-ene	C6H12	674-76-0	−61.0	−59.2
(Z)-but-2-ene	C4H8	590-18-1	−7.3	−5.0
(Z)-pent-2-ene	C5H10	627-20-3	−26.9	−24.5
(Z)-hex-2-ene	C6H12	7688-21-3	−48.8	−46.2
(Z)-hex-3-ene	C6H12	7642-09-3	−46.6	−44.2
Branched Alk-2-enes
(Z)-4-methylpent-2-ene	C6H12	691-38-3	−55.8	−53.5
Isoalkenes
2-methylprop-1-ene	C4H8	115-11-7	−18.1	−16.1
2-methylbut-1-ene	C5H10	563-46-2	−36.0	−33.9
2-methylpent-1-ene	C6H12	763-29-1	−57.6	−55.4
2-ethylbut-1-ene	C6H12	760-21-4	−54.2	−52.1
Isoalk-2-enes
2-methylbut-2-ene	C5H10	513-35-9	−41.7	−39.7
2-methylpent-2-ene	C6H12	625-27-4	−61.9	−59.9
(Z)-3-methylpent-2-ene	C6H12	922-62-3	−60.3	−58.3
(E)-3-methylpent-2-ene	C6H12	616-12-6	−60.0	−58.0
Alk-1-ynes
ethyne	C2H2	74-86-2	225.0	227.4
propyne	C3H4	74-99-7	182.4	184.5
but-1-yne	C4H6	107-00-6	163.8	165.9
pent-1-yne	C5H8	627-19-0	142.1	144.4
Alk-2-ynes
but-2-yne	C4H6	503-17-3	145.3	147.0
pent-2-yne	C5H8	627-21-4	126.2	128.1
isohexyne	C6H10	7154-75-8	113.9	116.4
Branched Alk-1-ynes
isopentyne	C5H8	598-23-2	136.6	138.8
tert-hexyne	C6H10	917-92-0	103.5	105.5
Unconjugated Alkadienes
penta-1,4-diene	C5H8	591-93-5	100.5	105.5
hexa-1,5-diene	C6H10	592-42-7	78.8	84.1
1,3 Conjugated Alkadienes
(E)-buta-1,3-diene	C4H6	106-99-0	105.9	110.9
(E)-penta-1,3-diene	C5H8	2004-70-8	73.9	78.6
(Z)-buta-1,3-diene	C4H6	106-99-0	118.3	123.5
(Z)-penta-1,3-diene	C5H8	1574-41-0	91.4	96.6
Branched 1,3 Conjugated Alkadienes
2-methylbuta-1,3-diene	C5H8	78-79-5	83.2	87.9
2,3-dimethylbuta-1,3-diene	C6H10	513-81-5	40.4	45.5
2,4 Conjugated Alkadienes
(E,Z)-hexa-2,4-diene	C6H10	5194-50-3	47.5	52.2
Conjugated Alkenynes
butenyne	C4H4	689-97-4	283.4	288.0
(E)-pent-3-en-1-yne	C5H6	2004-69-5	248.1	252.8
(Z)-pent-3-en-1-yne	C5H6	1574-40-9	249.8	254.0
pent-1-en-3-yne	C5H6	646-05-9	242.9	247.1
3-methylbut-1-en-3-yne	C5H6		248.5	252.7
Unconjugated Alkenynes
pent-1-en-4-yne	C5H6	871-28-3	270.2	275.3
Unconjugated Alkadiynes
penta-1,4-diyne	C5H4	24442-69-1	447.0	452.1
hexa-1,5-diyne	C6H6	628-16-0	412.3	417.5
Conjugated Alkadiynes
butadiyne	C4H2	460-12-8	454.5	458.4
penta-1,3-diyne	C5H4	1033-27-7	408.4	411.9
Alkatrienes
(E)-hexa-1,3,5-triene	C6H8	821-07-8	158.9	166.6
(Z)-hexa-1,3,5-triene	C6H8	2612-46-6	165.1	173.0
Diallenes
propadiene	C3H4	463-49-0	183.8	188.1
buta-1,2-diene	C4H6	590-19-2	157.3	161.3
penta-1,2-diene	C5H8	591-95-7	135.5	139.8
penta-2,3-diene	C5H8	591-96-8	130.3	134.0
hexa-2,3-diene	C6H10	592-49-4	109.4	113.2
3-methylpenta-1,2-diene	C6H10	7417-48-3	105.2	108.9
4-methylpenta-1,2-diene	C6H10	13643-05-5	107.0	111.3
Cum-Allenes
penta-1,2,3-triene	C5H6	62018-46-6	282.7	288.4
penta-1,2,4-triene	C5H6	10563-01-6	246.0	252.7
butatriene	C4H4	2873-50-9	313.9	319.9
(E)-hexa-2,3,4-triene	C6H8	59660-65-0	252.6	258.0
(E)-hexa-1,2,4,5-tetraene	C6H6	29776-96-3	387.9	396.3
pentatetraene	C5H4	21986-03-8	437.4	444.6
hexapentaene	C6H4	13703-38-3	560.0	568.4
Allenynes
penta-1,2-dien-4-yne	C5H4	33555-85-0	427.1	433.5
hexa-1,2-dien-4-yne	C6H6	34783-10-3	384.3	390.3
hexa-1,2-dien-5-yne	C6H6	33142-15-3	413.5	420.6
hexa-1,2,3-trien-5-yne	C6H4	895126-88-2	551.8	559.8
Alkendiynes
(E)-hex-3-en-1,5-diyne	C6H4	16668-68-1	516.3	523.2
(Z)-hex-3-en-1,5-diyne	C6H4	16668-67-0	517.1	524.3
Alkatriynes
hexatriyne	C6H2	3161-99-7	679.0	684.3