Table 10:

Comparison of recent experimental Δ_fH° with the aLL5 scheme predictions^a,b

name	CAS registry	structure	experimental		calculated
			Ref.	ΔfH°	nconf	ΔfH°(lowest)	ΔfH°(mixture)
6-methyl-1-indanone	24623-20-9		41	−95.1 ± 2.8	1	−93.0	−93.0
6-methoxy-1-indanone	13623-25-1		41	−216.0 ± 3.4	2	−215.6	−214.9
5,6-dimethoxy-1-indanone	2107-69-9		41	−356.7 ± 3.4	7	−361.9	−359.5
2-oxopropanoic acid	127-17-3		42	−535.2 ± 2.3	3	−534.3	−533.8
methyl 2-oxopropanoate	600-22-6		42	−506.4 ± 1.6	3	−506.3	−506.3
(S)-2-hydroxy-2-phenylacetic acid	17199-29-0		43	−469.0 ± 3.0	8	−471.8	−471.5
diphenyl ether	101-84-8		44	53.2 ± 2.4	2	54.9	54.9
			45	50.9 ± 1.4
methyl 2-hydroxybenzoate	119-36-8		46	−476.1 ± 2.8	4	−475.9	−475.8
methyl 3-hydroxybenzoate	19438-10-9		46	−452.6 ± 2.7	12	−451.6	−450.4
methyl 4-hydroxybenzoate	99-76-3		46	−454.3 ± 4.2	6	−454.2	−454.0
2-morpholinoethan-1-amine	2038-03-1		47	−144.6 ± 4.9	78	−155.9	−154.9
			c	−148.6 ± 4.9
3-morpholinopropan-1-amine	123-00-2		47	−170.1 ± 5.1	59,d	−179.3	−173.8
			c	−171.4 ± 5.1
(S)-nicotine	54-11-5		48	131.8 ± 3.0	12	132.1	132.8
2-nitrobenzamide	610-15-1		49	−99.1 ± 4.1	4	−94.7	−94.2
3-nitrobenzamide	645-09-0		49	−120.8 ± 4.0	4	−115.8	−115.1
4-nitrobenzamide	619-80-7		49	−117.0 ± 4.2	1	−113.8	−113.8
4-(2-hydroxyethyl)phenol	501-94-0		50	−302.4 ± 3.4	18	−300.0	−297.3
4-(2-hydroxyethyl)benzene-1,2-diol	10597-60-1		50	−486.3 ± 4.1	28	−478.5	−475.5
2-methylindole	95-20-5		51	123.3 ± 1.9	1	125.2	125.2
vanillin	121-33-5		52,e	−375.9 ± 1.5	8	−378.4	−377.7
			53	−378.7 ± 2.0

^aunits are kJ·mol⁻¹

^bexpanded uncertainties (0.95 level of confidence) estimated by authors are given

^cwith vaporization enthalpy corrected for water content (see text)

^dtruncated value based on mixture Δ_fH° convergence (the full list contains in excess of 200 conformers)

^eusing the enthalpy of sublimation from Ref. 53